N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide

C30H31NO4S — CID 102047940

IUPACN-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](O)[C@@H](CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H31NO4S/c1-23-13-19-28(20-14-23)36(33,34)31(21-24-9-5-3-6-10-24)22-29(25-11-7-4-8-12-25)30(32)26-15-17-27(35-2)18-16-26/h3-20,29-30,32H,21-22H2,1-2H3/t29-,30-/m0/s1
InChIKeyKNQQULZYDMOYEE-KYJUHHDHSA-N
MW501.65 g/mol
LogP5.71
Rot. Bonds10

About N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide (PubChem CID 102047940) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
PubChem CID102047940
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC NameN-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@H](O)[C@@H](CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H31NO4S/c1-23-13-19-28(20-14-23)36(33,34)31(21-24-9-5-3-6-10-24)22-29(25-11-7-4-8-12-25)30(32)26-15-17-27(35-2)18-16-26/h3-20,29-30,32H,21-22H2,1-2H3/t29-,30-/m0/s1
InChIKeyKNQQULZYDMOYEE-KYJUHHDHSA-N
XLogP5.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
CID 102598830
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059
N-[3-(dibenzylamino)-2-hydroxypropyl]-N-(4-methoxyphenyl)-4-methylbenzenesulfonamide
CID 2884976
N-benzyl-4-methoxy-N-(2-methyl-4-sulfanylbutyl)benzenesulfonamide
CID 87975058
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]acetamide
CID 100791083
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide (CID 102047940) is N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide is COc1ccc([C@H](O)[C@@H](CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide?
The InChIKey is KNQQULZYDMOYEE-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-23-13-19-28(20-14-23)36(33,34)31(21-24-9-5-3-6-10-24)22-29(25-11-7-4-8-12-25)30(32)26-15-17-27(35-2)18-16-26/h3-20,29-30,32H,21-22H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide has a molecular weight of 501.65 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2R,3R)-3-hydroxy-3-(4-methoxyphenyl)-2-phenylpropyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102047940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).