1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide

C28H36N2O7S3 — CID 98112564

IUPAC1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide
SMILESCOc1cc(CN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H36N2O7S3/c1-20-8-5-6-10-25(20)29-39(31,32)23-11-13-24(14-12-23)40(33,34)30(19-22-9-7-15-38-22)18-21-16-26(35-2)28(37-4)27(17-21)36-3/h7,9,11-17,20,25,29H,5-6,8,10,18-19H2,1-4H3/t20-,25+/m0/s1
InChIKeyBESFXBDEGHWTFM-NBGIEHNGSA-N
MW608.80 g/mol
LogP5.02
Rot. Bonds12

About 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide

1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide (PubChem CID 98112564) has the molecular formula C28H36N2O7S3 and a molecular weight of 608.80 g/mol. Its IUPAC name is 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide
PubChem CID98112564
Molecular FormulaC28H36N2O7S3
Molecular Weight608.80 g/mol
Exact Mass608.17
IUPAC Name1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide
SMILESCOc1cc(CN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H36N2O7S3/c1-20-8-5-6-10-25(20)29-39(31,32)23-11-13-24(14-12-23)40(33,34)30(19-22-9-7-15-38-22)18-21-16-26(35-2)28(37-4)27(17-21)36-3/h7,9,11-17,20,25,29H,5-6,8,10,18-19H2,1-4H3/t20-,25+/m0/s1
InChIKeyBESFXBDEGHWTFM-NBGIEHNGSA-N
XLogP5.02
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide with MolForge

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Related Compounds

4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 1176692
1-N-cyclohexyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N-methyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 1168573
2-[(4-methoxyphenyl)methyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
CID 98104564
4-fluoro-3-methoxy-N-[(1S,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 7389210
2-[1,3-benzodioxol-5-ylmethyl-[4-[[(1S,2R)-2-methylcyclohexyl]sulfamoyl]phenyl]sulfonylamino]-N-phenylacetamide
CID 98104576
3-bromo-N-ethyl-4-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60656239
N-[(2-methoxyphenyl)methyl]-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 26943731
1-cyclopropyl-3-[5-(cyclopropylsulfamoyl)-2-methoxyphenyl]-1-(thiophen-2-ylmethyl)urea
CID 55698704
3-amino-4-methoxy-N-(2-methylcyclopentyl)benzenesulfonamide
CID 63277889
4-methoxy-3,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 112823045
N-[(1S,2R)-2-methylcyclohexyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 1428510
N-[(1R,2R)-2-methylcyclohexyl]-4-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 1428507

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide (CID 98112564) is 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide is COc1cc(CN(Cc2cccs2)S(=O)(=O)c2ccc(S(=O)(=O)N[C@@H]3CCCC[C@@H]3C)cc2)cc(OC)c1OC.
What is the InChIKey of 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide?
The InChIKey is BESFXBDEGHWTFM-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H36N2O7S3/c1-20-8-5-6-10-25(20)29-39(31,32)23-11-13-24(14-12-23)40(33,34)30(19-22-9-7-15-38-22)18-21-16-26(35-2)28(37-4)27(17-21)36-3/h7,9,11-17,20,25,29H,5-6,8,10,18-19H2,1-4H3/t20-,25+/m0/s1.
What are the key properties of 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide?
1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide has a molecular weight of 608.80 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2S)-2-methylcyclohexyl]-4-N-(thiophen-2-ylmethyl)-4-N-[(3,4,5-trimethoxyphenyl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 98112564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).