potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane

C54H72KN7O6S2 — CID 160817947

IUPACpotassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
SMILESC.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(S(C)=O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.[H-].[H]N=S(C)(=O)c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)cc1.[K+]
InChIInChI=1S/C29H37N3O4S.C24H30N4O2S.CH4.K.H/c1-7-15-32(16-8-2)27(33)23-17-22-10-9-21(20-11-13-24(14-12-20)37(6)35)18-25(22)30-26(19-23)31-28(34)36-29(3,4)5;1-4-12-28(13-5-2)24(29)20-14-19-7-6-18(15-22(19)27-23(25)16-20)17-8-10-21(11-9-17)31(3,26)30;;;/h9-14,17-18H,7-8,15-16,19H2,1-6H3,(H,30,31,34);6-11,14-15,26H,4-5,12-13,16H2,1-3H3,(H2,25,27);1H4;;/q;;;+1;-1
InChIKeyCCPBYDSHTAHHCJ-UHFFFAOYSA-N
MW1018.45 g/mol
LogP8.65
Rot. Bonds14

About potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane

potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane (PubChem CID 160817947) has the molecular formula C54H72KN7O6S2 and a molecular weight of 1018.45 g/mol. Its IUPAC name is potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane.

Molecular Properties

Compound Namepotassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
PubChem CID160817947
Molecular FormulaC54H72KN7O6S2
Molecular Weight1018.45 g/mol
Exact Mass1017.46
IUPAC Namepotassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane
SMILESC.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(S(C)=O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.[H-].[H]N=S(C)(=O)c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)cc1.[K+]
InChIInChI=1S/C29H37N3O4S.C24H30N4O2S.CH4.K.H/c1-7-15-32(16-8-2)27(33)23-17-22-10-9-21(20-11-13-24(14-12-20)37(6)35)18-25(22)30-26(19-23)31-28(34)36-29(3,4)5;1-4-12-28(13-5-2)24(29)20-14-19-7-6-18(15-22(19)27-23(25)16-20)17-8-10-21(11-9-17)31(3,26)30;;;/h9-14,17-18H,7-8,15-16,19H2,1-6H3,(H,30,31,34);6-11,14-15,26H,4-5,12-13,16H2,1-3H3,(H2,25,27);1H4;;/q;;;+1;-1
InChIKeyCCPBYDSHTAHHCJ-UHFFFAOYSA-N
XLogP8.65
TPSA187.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.45
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane with MolForge

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Related Compounds

2-amino-8-oxaldehydoyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-oxaldehydoyl-3H-1-benzazepin-2-yl]carbamate
CID 158284521
2-amino-8-(3-methylsulfinylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126696191
tert-butyl N-[4-(dipropylcarbamoyl)-8-(1-imino-1-oxo-3,4-dihydro-2H-thiochromen-7-yl)-3H-1-benzazepin-2-yl]carbamate
CID 142606454
2-amino-8-(4-hydroxyphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 51034180
tert-butyl N-[4-(dipropylcarbamoyl)-8-(trifluoromethyl)-3H-1-benzazepin-2-yl]carbamate
CID 155198762
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868
2-amino-8-(4-ethylsulfanylphenyl)-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 126712959
2-amino-N,N-dipropyl-8-(4-propylphenyl)-3H-1-benzazepine-4-carboxamide
CID 131968950
2-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]acetic acid
CID 50943463
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
tert-butyl N-[8-[[5-(aminomethyl)-3-pyridinyl]carbamoyl]-4-(dipropylcarbamoyl)-3H-1-benzazepin-2-yl]carbamate
CID 138492297
4-[4-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-1-benzazepin-8-yl]benzoic acid
CID 163915771

Frequently Asked Questions

What is the IUPAC name of potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane?
The IUPAC name of potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane (CID 160817947) is potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane.
What is the SMILES notation for potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane?
The canonical SMILES for potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane is C.CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(S(C)=O)cc3)cc2N=C(NC(=O)OC(C)(C)C)C1.[H-].[H]N=S(C)(=O)c1ccc(-c2ccc3c(c2)N=C(N)CC(C(=O)N(CCC)CCC)=C3)cc1.[K+].
What is the InChIKey of potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane?
The InChIKey is CCPBYDSHTAHHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4S.C24H30N4O2S.CH4.K.H/c1-7-15-32(16-8-2)27(33)23-17-22-10-9-21(20-11-13-24(14-12-20)37(6)35)18-25(22)30-26(19-23)31-28(34)36-29(3,4)5;1-4-12-28(13-5-2)24(29)20-14-19-7-6-18(15-22(19)27-23(25)16-20)17-8-10-21(11-9-17)31(3,26)30;;;/h9-14,17-18H,7-8,15-16,19H2,1-6H3,(H,30,31,34);6-11,14-15,26H,4-5,12-13,16H2,1-3H3,(H2,25,27);1H4;;/q;;;+1;-1.
What are the key properties of potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane?
potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane has a molecular weight of 1018.45 g/mol, XLogP of 8.65, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-amino-8-[4-(methylsulfonimidoyl)phenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide;tert-butyl N-[4-(dipropylcarbamoyl)-8-(4-methylsulfinylphenyl)-3H-1-benzazepin-2-yl]carbamate;hydride;methane is sourced from PubChem (CID 160817947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).