1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide

C16H22N2O4S3 — CID 1459679

IUPAC1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2cccs2)cc1
InChIInChI=1S/C16H22N2O4S3/c1-12(2)11-17-24(19,20)14-6-8-15(9-7-14)25(21,22)18-13(3)16-5-4-10-23-16/h4-10,12-13,17-18H,11H2,1-3H3/t13-/m0/s1
InChIKeySBOLDSUVNGBKRB-ZDUSSCGKSA-N
MW402.56 g/mol
LogP2.72
Rot. Bonds8

About 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide

1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide (PubChem CID 1459679) has the molecular formula C16H22N2O4S3 and a molecular weight of 402.56 g/mol. Its IUPAC name is 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide
PubChem CID1459679
Molecular FormulaC16H22N2O4S3
Molecular Weight402.56 g/mol
Exact Mass402.07
IUPAC Name1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2cccs2)cc1
InChIInChI=1S/C16H22N2O4S3/c1-12(2)11-17-24(19,20)14-6-8-15(9-7-14)25(21,22)18-13(3)16-5-4-10-23-16/h4-10,12-13,17-18H,11H2,1-3H3/t13-/m0/s1
InChIKeySBOLDSUVNGBKRB-ZDUSSCGKSA-N
XLogP2.72
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide with MolForge

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Related Compounds

4-(bromomethyl)-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 65481983
2-[4-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]phenyl]acetic acid
CID 81389151
6-amino-N-(1-thiophen-2-ylethyl)pyridine-3-sulfonamide
CID 62148005
N-(1-thiophen-2-ylethyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 43001337
2-oxo-N-[(1R)-1-thiophen-2-ylethyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8798860
4-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]thiophene-2-carboxylic acid
CID 81399028
N-(2-hydroxy-2-thiophen-2-ylethyl)-4-propan-2-yloxybenzenesulfonamide
CID 110663309
2-methyl-5-[[(1R)-1-thiophen-2-ylethyl]sulfamoyl]benzoic acid
CID 81389842
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-propan-2-yloxybenzenesulfonamide
CID 112503236
2,3,5,6-tetramethyl-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 43001325
4-methyl-N-[(2R)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193494
3-[(4-chlorophenyl)sulfonylamino]-N-(1-thiophen-2-ylethyl)propanamide
CID 24543595

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide (CID 1459679) is 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide is CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2cccs2)cc1.
What is the InChIKey of 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide?
The InChIKey is SBOLDSUVNGBKRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O4S3/c1-12(2)11-17-24(19,20)14-6-8-15(9-7-14)25(21,22)18-13(3)16-5-4-10-23-16/h4-10,12-13,17-18H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide?
1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide has a molecular weight of 402.56 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methylpropyl)-4-N-[(1S)-1-thiophen-2-ylethyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 1459679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).