(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide

C28H32ClN3O6S2 — CID 94861777

IUPAC(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C28H32ClN3O6S2/c1-38-27-15-14-24(19-25(27)29)39(34,35)31-26(18-21-8-4-2-5-9-21)28(33)30-20-22-10-12-23(13-11-22)40(36,37)32-16-6-3-7-17-32/h2,4-5,8-15,19,26,31H,3,6-7,16-18,20H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyVIXXCLBUVFAMCK-SANMLTNESA-N
MW606.17 g/mol
LogP3.73
Rot. Bonds11

About (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide

(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 94861777) has the molecular formula C28H32ClN3O6S2 and a molecular weight of 606.17 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID94861777
Molecular FormulaC28H32ClN3O6S2
Molecular Weight606.17 g/mol
Exact Mass605.14
IUPAC Name(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl
InChIInChI=1S/C28H32ClN3O6S2/c1-38-27-15-14-24(19-25(27)29)39(34,35)31-26(18-21-8-4-2-5-9-21)28(33)30-20-22-10-12-23(13-11-22)40(36,37)32-16-6-3-7-17-32/h2,4-5,8-15,19,26,31H,3,6-7,16-18,20H2,1H3,(H,30,33)/t26-/m0/s1
InChIKeyVIXXCLBUVFAMCK-SANMLTNESA-N
XLogP3.73
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.17
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861767
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861770
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874789
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 43871015
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 28538957
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 43874767
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide
CID 94861803
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2,4-dichlorophenyl)methyl]-3-phenylpropanamide
CID 94860896
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[2-(cyclohexen-1-yl)ethyl]-3-phenylpropanamide
CID 43870887
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide (CID 94861777) is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is VIXXCLBUVFAMCK-SANMLTNESA-N. The full InChI is InChI=1S/C28H32ClN3O6S2/c1-38-27-15-14-24(19-25(27)29)39(34,35)31-26(18-21-8-4-2-5-9-21)28(33)30-20-22-10-12-23(13-11-22)40(36,37)32-16-6-3-7-17-32/h2,4-5,8-15,19,26,31H,3,6-7,16-18,20H2,1H3,(H,30,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 606.17 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 94861777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).