N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide

C25H30N2O2S — CID 54762323

IUPACN-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H30N2O2S/c1-19(2)24(26-18-21-10-6-4-7-11-21)25(22-12-8-5-9-13-22)27-30(28,29)23-16-14-20(3)15-17-23/h4-17,19,24-27H,18H2,1-3H3/t24-,25-/m1/s1
InChIKeyYWQPHZRRXOYIFM-JWQCQUIFSA-N
MW422.59 g/mol
LogP4.83
Rot. Bonds9

About N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide

N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide (PubChem CID 54762323) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide
PubChem CID54762323
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC NameN-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H30N2O2S/c1-19(2)24(26-18-21-10-6-4-7-11-21)25(22-12-8-5-9-13-22)27-30(28,29)23-16-14-20(3)15-17-23/h4-17,19,24-27H,18H2,1-3H3/t24-,25-/m1/s1
InChIKeyYWQPHZRRXOYIFM-JWQCQUIFSA-N
XLogP4.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(1S,2S)-2-nitro-1-phenylpropyl]benzenesulfonamide
CID 71425019
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1S)-2-methyl-1-phenylpropyl]benzenesulfonamide
CID 40522121
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
N-[(1S)-2,2-dimethoxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 101203373
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522
4-methyl-N-[(1R,2S)-2-methylsulfanyl-1,2-diphenylethyl]benzenesulfonamide
CID 10971332
4-methyl-N-[(1S,2S)-2-[methyl(3-phenylpropyl)amino]-1,2-diphenylethyl]benzenesulfonamide
CID 132965881
N-[(1S,2S)-2-formyl-1-phenylpentyl]-4-methylbenzenesulfonamide
CID 102510095
(2S)-N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 102414995

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide (CID 54762323) is N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](c2ccccc2)[C@H](NCc2ccccc2)C(C)C)cc1.
What is the InChIKey of N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide?
The InChIKey is YWQPHZRRXOYIFM-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-19(2)24(26-18-21-10-6-4-7-11-21)25(22-12-8-5-9-13-22)27-30(28,29)23-16-14-20(3)15-17-23/h4-17,19,24-27H,18H2,1-3H3/t24-,25-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide?
N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide has a molecular weight of 422.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(benzylamino)-3-methyl-1-phenylbutyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54762323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).