CID 160967373

C35H60N7O4S+ — CID 160967373

IUPAC—
SMILESCC[NH+](CC)CC.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(N)=O)CC3)cc1.Nc1ccc2c(c1)CCNCC2.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C19H22N4O4S.C10H14N2.C6H15N.4H2/c1-13-2-6-17(7-3-13)28(26,27)22-19(25)21-16-5-4-14-8-10-23(18(20)24)11-9-15(14)12-16;11-10-2-1-8-3-5-12-6-4-9(8)7-10;1-4-7(5-2)6-3;;;;/h2-7,12H,8-11H2,1H3,(H2,20,24)(H2,21,22,25);1-2,7,12H,3-6,11H2;4-6H2,1-3H3;4*1H/p+1/i;;;3*1+1D;1+1
InChIKeySXUMYFFHQBZFKE-FBJILKCSSA-O
MW682.02 g/mol
LogP3.86
Rot. Bonds6

About CID 160967373

CID 160967373 (PubChem CID 160967373) has the molecular formula C35H60N7O4S+ and a molecular weight of 682.02 g/mol.

Molecular Properties

Compound NameCID 160967373
PubChem CID160967373
Molecular FormulaC35H60N7O4S+
Molecular Weight682.02 g/mol
Exact Mass681.49
IUPAC Name—
SMILESCC[NH+](CC)CC.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(N)=O)CC3)cc1.Nc1ccc2c(c1)CCNCC2.[2H][2H].[2H][2H].[2H][2H].[H][2H]
InChIInChI=1S/C19H22N4O4S.C10H14N2.C6H15N.4H2/c1-13-2-6-17(7-3-13)28(26,27)22-19(25)21-16-5-4-14-8-10-23(18(20)24)11-9-15(14)12-16;11-10-2-1-8-3-5-12-6-4-9(8)7-10;1-4-7(5-2)6-3;;;;/h2-7,12H,8-11H2,1H3,(H2,20,24)(H2,21,22,25);1-2,7,12H,3-6,11H2;4-6H2,1-3H3;4*1H/p+1/i;;;3*1+1D;1+1
InChIKeySXUMYFFHQBZFKE-FBJILKCSSA-O
XLogP3.86
TPSA164.09 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.02
LogP ≤ 53.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 24803469
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzenesulfonamide
CID 21222073
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
1-[4-[[2,4-bis[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]methyl]phenyl]-3-(4-methylphenyl)sulfonylurea
CID 19607119

Frequently Asked Questions

What is the IUPAC name of CID 160967373?
The IUPAC name of CID 160967373 (CID 160967373) is not available.
What is the SMILES notation for CID 160967373?
The canonical SMILES for CID 160967373 is CC[NH+](CC)CC.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(N)=O)CC3)cc1.Nc1ccc2c(c1)CCNCC2.[2H][2H].[2H][2H].[2H][2H].[H][2H].
What is the InChIKey of CID 160967373?
The InChIKey is SXUMYFFHQBZFKE-FBJILKCSSA-O. The full InChI is InChI=1S/C19H22N4O4S.C10H14N2.C6H15N.4H2/c1-13-2-6-17(7-3-13)28(26,27)22-19(25)21-16-5-4-14-8-10-23(18(20)24)11-9-15(14)12-16;11-10-2-1-8-3-5-12-6-4-9(8)7-10;1-4-7(5-2)6-3;;;;/h2-7,12H,8-11H2,1H3,(H2,20,24)(H2,21,22,25);1-2,7,12H,3-6,11H2;4-6H2,1-3H3;4*1H/p+1/i;;;3*1+1D;1+1.
What are the key properties of CID 160967373?
CID 160967373 has a molecular weight of 682.02 g/mol, XLogP of 3.86, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160967373 is sourced from PubChem (CID 160967373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).