4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

C28H31N3O4S — CID 158752470

IUPAC4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(C[C@@H](CO)c3ccccc3)c(-c3cn(C)cn3)c2)cc1
InChIInChI=1S/C28H31N3O4S/c1-30-18-28(29-20-30)27-16-26(14-11-23(27)15-24(19-32)22-7-5-4-6-8-22)36(33,34)31(2)17-21-9-12-25(35-3)13-10-21/h4-14,16,18,20,24,32H,15,17,19H2,1-3H3/t24-/m0/s1
InChIKeyQCBBNAJFZCZELV-DEOSSOPVSA-N
MW505.64 g/mol
LogP4.24
Rot. Bonds10

About 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide

4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide (PubChem CID 158752470) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
PubChem CID158752470
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(C[C@@H](CO)c3ccccc3)c(-c3cn(C)cn3)c2)cc1
InChIInChI=1S/C28H31N3O4S/c1-30-18-28(29-20-30)27-16-26(14-11-23(27)15-24(19-32)22-7-5-4-6-8-22)36(33,34)31(2)17-21-9-12-25(35-3)13-10-21/h4-14,16,18,20,24,32H,15,17,19H2,1-3H3/t24-/m0/s1
InChIKeyQCBBNAJFZCZELV-DEOSSOPVSA-N
XLogP4.24
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[(2S)-2-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
CID 157290164
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 155342855
4-[(5-cyano-2-pyridinyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide
CID 155343012
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methyl-4-[[(2R)-2-phenylpropyl]amino]benzenesulfonamide
CID 163393367
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 3318426
6-amino-N-[(4-methoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 62158613
N-[(4-methoxyphenyl)methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 31534187
1-[3-(dimethylsulfamoylamino)-2-phenylpropyl]-4-methoxybenzene
CID 110288466
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
N-[(2,4-dimethoxyphenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4885068
N-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-N-methylbenzenesulfonamide
CID 1025614

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide (CID 158752470) is 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(C[C@@H](CO)c3ccccc3)c(-c3cn(C)cn3)c2)cc1.
What is the InChIKey of 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
The InChIKey is QCBBNAJFZCZELV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-30-18-28(29-20-30)27-16-26(14-11-23(27)15-24(19-32)22-7-5-4-6-8-22)36(33,34)31(2)17-21-9-12-25(35-3)13-10-21/h4-14,16,18,20,24,32H,15,17,19H2,1-3H3/t24-/m0/s1.
What are the key properties of 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide?
4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide has a molecular weight of 505.64 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-hydroxy-2-phenylpropyl]-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 158752470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).