N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide

C32H39N5O3S — CID 146618189

IUPACN-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide
SMILESCC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2ccc(CCNC(=O)CCCc3ccccc3)cc2)CCC1
InChIInChI=1S/C32H39N5O3S/c1-32(2)20-18-26-29(25-11-7-12-27(25)35-30(26)32)36-31(39)37-41(33,40)24-16-14-23(15-17-24)19-21-34-28(38)13-6-10-22-8-4-3-5-9-22/h3-5,8-9,14-17H,6-7,10-13,18-21H2,1-2H3,(H,34,38)(H3,33,35,36,37,39,40)
InChIKeyVGAMRVCMBBQIOA-UHFFFAOYSA-N
MW573.76 g/mol
LogP5.41
Rot. Bonds9

About N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide

N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide (PubChem CID 146618189) has the molecular formula C32H39N5O3S and a molecular weight of 573.76 g/mol. Its IUPAC name is N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide
PubChem CID146618189
Molecular FormulaC32H39N5O3S
Molecular Weight573.76 g/mol
Exact Mass573.28
IUPAC NameN-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide
SMILESCC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2ccc(CCNC(=O)CCCc3ccccc3)cc2)CCC1
InChIInChI=1S/C32H39N5O3S/c1-32(2)20-18-26-29(25-11-7-12-27(25)35-30(26)32)36-31(39)37-41(33,40)24-16-14-23(15-17-24)19-21-34-28(38)13-6-10-22-8-4-3-5-9-22/h3-5,8-9,14-17H,6-7,10-13,18-21H2,1-2H3,(H,34,38)(H3,33,35,36,37,39,40)
InChIKeyVGAMRVCMBBQIOA-UHFFFAOYSA-N
XLogP5.41
TPSA126.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.76
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146617934
4-[4-oxo-4-(2-phenylethylamino)butyl]benzenesulfonic acid
CID 23037515
1-[amino-[2-[1-(2-ethoxyethoxy)-2-hydroxypropan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 167336953
1-[amino-(6-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146617737
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
1-[amino-[5-(2-hydroxypropan-2-yl)-1-phenylpyrazol-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
CID 146571308
N-[2-[4-(dimethylsulfamoyl)phenyl]ethyl]-5-phenylpentanamide
CID 142727630
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 25300641
5-(4-methoxyphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 110297842
N-[2-(4-sulfamoylphenyl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388591
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
4-(diaminomethylideneamino)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 118707446

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide?
The IUPAC name of N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide (CID 146618189) is N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide.
What is the SMILES notation for N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide?
The canonical SMILES for N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide is CC1(C)CCc2c1nc1c(c2NC(=O)N=S(N)(=O)c2ccc(CCNC(=O)CCCc3ccccc3)cc2)CCC1.
What is the InChIKey of N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide?
The InChIKey is VGAMRVCMBBQIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O3S/c1-32(2)20-18-26-29(25-11-7-12-27(25)35-30(26)32)36-31(39)37-41(33,40)24-16-14-23(15-17-24)19-21-34-28(38)13-6-10-22-8-4-3-5-9-22/h3-5,8-9,14-17H,6-7,10-13,18-21H2,1-2H3,(H,34,38)(H3,33,35,36,37,39,40).
What are the key properties of N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide?
N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide has a molecular weight of 573.76 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[S-amino-N-[(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamoyl]sulfonimidoyl]phenyl]ethyl]-4-phenylbutanamide is sourced from PubChem (CID 146618189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).