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

C29H35N3O7S2 — CID 94861767

IUPAC(2S)-2-[(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C29H35N3O7S2/c1-38-27-16-15-25(20-28(27)39-2)40(34,35)31-26(19-22-9-5-3-6-10-22)29(33)30-21-23-11-13-24(14-12-23)41(36,37)32-17-7-4-8-18-32/h3,5-6,9-16,20,26,31H,4,7-8,17-19,21H2,1-2H3,(H,30,33)/t26-/m0/s1
InChIKeyLXGMFVAQPWWTEV-SANMLTNESA-N
MW601.75 g/mol
LogP3.08
Rot. Bonds12

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

(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide (PubChem CID 94861767) has the molecular formula C29H35N3O7S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
PubChem CID94861767
Molecular FormulaC29H35N3O7S2
Molecular Weight601.75 g/mol
Exact Mass601.19
IUPAC Name(2S)-2-[(3,4-dimethoxyphenyl)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)cc1OC
InChIInChI=1S/C29H35N3O7S2/c1-38-27-16-15-25(20-28(27)39-2)40(34,35)31-26(19-22-9-5-3-6-10-22)29(33)30-21-23-11-13-24(14-12-23)41(36,37)32-17-7-4-8-18-32/h3,5-6,9-16,20,26,31H,4,7-8,17-19,21H2,1-2H3,(H,30,33)/t26-/m0/s1
InChIKeyLXGMFVAQPWWTEV-SANMLTNESA-N
XLogP3.08
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861770
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861777
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28538144
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide
CID 94861803
2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 43874767
(2R)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 28538234
N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870745
(2S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538195
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-(2-phenylethyl)propanamide
CID 43870750
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874789

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide (CID 94861767) is (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(3,4-dimethoxyphenyl)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)cc1OC.
What is the InChIKey of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
The InChIKey is LXGMFVAQPWWTEV-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N3O7S2/c1-38-27-16-15-25(20-28(27)39-2)40(34,35)31-26(19-22-9-5-3-6-10-22)29(33)30-21-23-11-13-24(14-12-23)41(36,37)32-17-7-4-8-18-32/h3,5-6,9-16,20,26,31H,4,7-8,17-19,21H2,1-2H3,(H,30,33)/t26-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide?
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide has a molecular weight of 601.75 g/mol, XLogP of 3.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide is sourced from PubChem (CID 94861767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).