3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide

C32H34ClN3O5S — CID 21085123

IUPAC3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide
SMILESCOc1cccc(CNCC(O)C(Cc2ccccc2)NC(=O)c2cccc(S(=O)(=O)NCc3cccc(Cl)c3)c2)c1
InChIInChI=1S/C32H34ClN3O5S/c1-41-28-14-6-11-25(17-28)20-34-22-31(37)30(18-23-8-3-2-4-9-23)36-32(38)26-12-7-15-29(19-26)42(39,40)35-21-24-10-5-13-27(33)16-24/h2-17,19,30-31,34-35,37H,18,20-22H2,1H3,(H,36,38)
InChIKeyGPMRMOJUCXMSMG-UHFFFAOYSA-N
MW608.16 g/mol
LogP4.32
Rot. Bonds14

About 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide

3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide (PubChem CID 21085123) has the molecular formula C32H34ClN3O5S and a molecular weight of 608.16 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide
PubChem CID21085123
Molecular FormulaC32H34ClN3O5S
Molecular Weight608.16 g/mol
Exact Mass607.19
IUPAC Name3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide
SMILESCOc1cccc(CNCC(O)C(Cc2ccccc2)NC(=O)c2cccc(S(=O)(=O)NCc3cccc(Cl)c3)c2)c1
InChIInChI=1S/C32H34ClN3O5S/c1-41-28-14-6-11-25(17-28)20-34-22-31(37)30(18-23-8-3-2-4-9-23)36-32(38)26-12-7-15-29(19-26)42(39,40)35-21-24-10-5-13-27(33)16-24/h2-17,19,30-31,34-35,37H,18,20-22H2,1H3,(H,36,38)
InChIKeyGPMRMOJUCXMSMG-UHFFFAOYSA-N
XLogP4.32
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.16
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-[(3-methoxyphenyl)methylsulfamoyl]benzamide
CID 68611038
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylmethoxybenzamide
CID 21085111
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
3-benzoyl-N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]benzamide
CID 21085714
3-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methoxy-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569736
3-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-4-methylbenzoic acid
CID 68608502
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1H-indole-5-carboxamide
CID 68608754
4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
CID 68607779
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-3-(2-propylpentylsulfonyl)benzamide
CID 21086343
5-(dimethylsulfamoyl)-1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609425
[3-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl] methanesulfonate
CID 87536328

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide (CID 21085123) is 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide is COc1cccc(CNCC(O)C(Cc2ccccc2)NC(=O)c2cccc(S(=O)(=O)NCc3cccc(Cl)c3)c2)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide?
The InChIKey is GPMRMOJUCXMSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O5S/c1-41-28-14-6-11-25(17-28)20-34-22-31(37)30(18-23-8-3-2-4-9-23)36-32(38)26-12-7-15-29(19-26)42(39,40)35-21-24-10-5-13-27(33)16-24/h2-17,19,30-31,34-35,37H,18,20-22H2,1H3,(H,36,38).
What are the key properties of 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide?
3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide has a molecular weight of 608.16 g/mol, XLogP of 4.32, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfamoyl]-N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 21085123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).