4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide

C36H46N6O4S2 — CID 101423322

IUPAC4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(Cc2ccccn2)[C@@H]2CCCC[C@H]2N(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C36H46N6O4S2/c1-29-13-17-33(18-14-29)47(43,44)39-23-25-41(27-31-9-5-7-21-37-31)35-11-3-4-12-36(35)42(28-32-10-6-8-22-38-32)26-24-40-48(45,46)34-19-15-30(2)16-20-34/h5-10,13-22,35-36,39-40H,3-4,11-12,23-28H2,1-2H3/t35-,36-/m1/s1
InChIKeyFFUWHQQOMWBGLD-LQFQNGICSA-N
MW690.94 g/mol
LogP4.67
Rot. Bonds16

About 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide

4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide (PubChem CID 101423322) has the molecular formula C36H46N6O4S2 and a molecular weight of 690.94 g/mol. Its IUPAC name is 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide
PubChem CID101423322
Molecular FormulaC36H46N6O4S2
Molecular Weight690.94 g/mol
Exact Mass690.30
IUPAC Name4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(Cc2ccccn2)[C@@H]2CCCC[C@H]2N(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccn2)cc1
InChIInChI=1S/C36H46N6O4S2/c1-29-13-17-33(18-14-29)47(43,44)39-23-25-41(27-31-9-5-7-21-37-31)35-11-3-4-12-36(35)42(28-32-10-6-8-22-38-32)26-24-40-48(45,46)34-19-15-30(2)16-20-34/h5-10,13-22,35-36,39-40H,3-4,11-12,23-28H2,1-2H3/t35-,36-/m1/s1
InChIKeyFFUWHQQOMWBGLD-LQFQNGICSA-N
XLogP4.67
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.94
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
N-[2-[(2-methoxyphenyl)methyl-[2-[(2-methoxyphenyl)methyl-[2-[(4-nitrophenyl)sulfonylamino]ethyl]amino]cyclohexyl]amino]ethyl]-4-nitrobenzenesulfonamide
CID 142688421
N-cyclopentyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113052852
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91027062
N-[2-[cyclopropyl(methyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 47813755
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
N-[4-[2-[acetyl(pyridin-2-ylmethyl)amino]ethylsulfamoyl]phenyl]acetamide
CID 113055265
N-cycloheptyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113056759
N-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]-N-(pyridin-2-ylmethyl)acetamide
CID 113055244
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 176507613
4-[(E)-2-cyclopentyl-3-hydroxyprop-1-enyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 67484231
N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71677105

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide (CID 101423322) is 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN(Cc2ccccn2)[C@@H]2CCCC[C@H]2N(CCNS(=O)(=O)c2ccc(C)cc2)Cc2ccccn2)cc1.
What is the InChIKey of 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide?
The InChIKey is FFUWHQQOMWBGLD-LQFQNGICSA-N. The full InChI is InChI=1S/C36H46N6O4S2/c1-29-13-17-33(18-14-29)47(43,44)39-23-25-41(27-31-9-5-7-21-37-31)35-11-3-4-12-36(35)42(28-32-10-6-8-22-38-32)26-24-40-48(45,46)34-19-15-30(2)16-20-34/h5-10,13-22,35-36,39-40H,3-4,11-12,23-28H2,1-2H3/t35-,36-/m1/s1.
What are the key properties of 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide has a molecular weight of 690.94 g/mol, XLogP of 4.67, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 101423322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).