4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide

C30H48N4O4S2 — CID 11650072

IUPAC4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CN[C@H]2CCCC[C@@H]2NC[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C30H48N4O4S2/c1-21(2)29(33-39(35,36)25-15-11-23(5)12-16-25)19-31-27-9-7-8-10-28(27)32-20-30(22(3)4)34-40(37,38)26-17-13-24(6)14-18-26/h11-18,21-22,27-34H,7-10,19-20H2,1-6H3/t27-,28-,29+,30+/m0/s1
InChIKeyUTTRIKDBVVOKRO-VZNYXHRGSA-N
MW592.87 g/mol
LogP4.10
Rot. Bonds14

About 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide

4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide (PubChem CID 11650072) has the molecular formula C30H48N4O4S2 and a molecular weight of 592.87 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide
PubChem CID11650072
Molecular FormulaC30H48N4O4S2
Molecular Weight592.87 g/mol
Exact Mass592.31
IUPAC Name4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CN[C@H]2CCCC[C@@H]2NC[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C30H48N4O4S2/c1-21(2)29(33-39(35,36)25-15-11-23(5)12-16-25)19-31-27-9-7-8-10-28(27)32-20-30(22(3)4)34-40(37,38)26-17-13-24(6)14-18-26/h11-18,21-22,27-34H,7-10,19-20H2,1-6H3/t27-,28-,29+,30+/m0/s1
InChIKeyUTTRIKDBVVOKRO-VZNYXHRGSA-N
XLogP4.10
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.87
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3R)-1-hydroxy-4-methylpentan-3-yl]-4-methylbenzenesulfonamide
CID 97070553
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-[(3S,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6R)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3S,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide;N-[(3R,6S)-6-(aminomethyl)-2,7-dimethyloctan-3-yl]-4-methylbenzenesulfonamide
CID 162170045
N-[(1S,2S)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;benzene;ruthenium
CID 87792352
N-[(2R,3S)-1,4-dihydroxy-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11437252
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
4-methyl-N-[(1R,2R)-2-sulfanylcyclohexyl]benzenesulfonamide
CID 25140124
N-(2-fluorocyclohexyl)-4-methylbenzenesulfonamide
CID 85434978
N-[(1R,2R)-2-aminocyclohexyl]-4-methylbenzenesulfonamide;ruthenium;1,2-xylene
CID 87832086
N-[(2R)-3,3-dimethylbutan-2-yl]-4-methylbenzenesulfonamide
CID 11637441

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide (CID 11650072) is 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CN[C@H]2CCCC[C@@H]2NC[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide?
The InChIKey is UTTRIKDBVVOKRO-VZNYXHRGSA-N. The full InChI is InChI=1S/C30H48N4O4S2/c1-21(2)29(33-39(35,36)25-15-11-23(5)12-16-25)19-31-27-9-7-8-10-28(27)32-20-30(22(3)4)34-40(37,38)26-17-13-24(6)14-18-26/h11-18,21-22,27-34H,7-10,19-20H2,1-6H3/t27-,28-,29+,30+/m0/s1.
What are the key properties of 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide?
4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide has a molecular weight of 592.87 g/mol, XLogP of 4.10, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-3-methyl-1-[[(1S,2S)-2-[[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butyl]amino]cyclohexyl]amino]butan-2-yl]benzenesulfonamide is sourced from PubChem (CID 11650072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).