(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide

C28H33N3O7S2 — CID 94861803

IUPAC(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C
InChIInChI=1S/C28H33N3O7S2/c1-21-18-25(12-13-27(21)37-2)39(33,34)30-26(19-22-6-4-3-5-7-22)28(32)29-20-23-8-10-24(11-9-23)40(35,36)31-14-16-38-17-15-31/h3-13,18,26,30H,14-17,19-20H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyBWNKPVOQDSLSFI-SANMLTNESA-N
MW587.72 g/mol
LogP2.23
Rot. Bonds11

About (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide

(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide (PubChem CID 94861803) has the molecular formula C28H33N3O7S2 and a molecular weight of 587.72 g/mol. Its IUPAC name is (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide
PubChem CID94861803
Molecular FormulaC28H33N3O7S2
Molecular Weight587.72 g/mol
Exact Mass587.18
IUPAC Name(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C
InChIInChI=1S/C28H33N3O7S2/c1-21-18-25(12-13-27(21)37-2)39(33,34)30-26(19-22-6-4-3-5-7-22)28(32)29-20-23-8-10-24(11-9-23)40(35,36)31-14-16-38-17-15-31/h3-13,18,26,30H,14-17,19-20H2,1-2H3,(H,29,32)/t26-/m0/s1
InChIKeyBWNKPVOQDSLSFI-SANMLTNESA-N
XLogP2.23
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide with MolForge

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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-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861767
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861777
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
CID 132693774
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871412
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 94861716
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141
(2S)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide
CID 28538144
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylpropanamide
CID 28541625
(2S)-N-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541468
2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874784
(2R)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N,3-diphenylpropanamide
CID 28541649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide (CID 94861803) is (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C.
What is the InChIKey of (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide?
The InChIKey is BWNKPVOQDSLSFI-SANMLTNESA-N. The full InChI is InChI=1S/C28H33N3O7S2/c1-21-18-25(12-13-27(21)37-2)39(33,34)30-26(19-22-6-4-3-5-7-22)28(32)29-20-23-8-10-24(11-9-23)40(35,36)31-14-16-38-17-15-31/h3-13,18,26,30H,14-17,19-20H2,1-2H3,(H,29,32)/t26-/m0/s1.
What are the key properties of (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide?
(2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide has a molecular weight of 587.72 g/mol, XLogP of 2.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 94861803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).