(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide

C20H25ClN2O4S — CID 28538888

IUPAC(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C20H25ClN2O4S/c1-20(2,3)22-19(24)17(12-14-8-6-5-7-9-14)23-28(25,26)15-10-11-18(27-4)16(21)13-15/h5-11,13,17,23H,12H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyXNYAEPKDAZBWAY-KRWDZBQOSA-N
MW424.95 g/mol
LogP3.15
Rot. Bonds7

About (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide

(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 28538888) has the molecular formula C20H25ClN2O4S and a molecular weight of 424.95 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID28538888
Molecular FormulaC20H25ClN2O4S
Molecular Weight424.95 g/mol
Exact Mass424.12
IUPAC Name(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1Cl
InChIInChI=1S/C20H25ClN2O4S/c1-20(2,3)22-19(24)17(12-14-8-6-5-7-9-14)23-28(25,26)15-10-11-18(27-4)16(21)13-15/h5-11,13,17,23H,12H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyXNYAEPKDAZBWAY-KRWDZBQOSA-N
XLogP3.15
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541491
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 94860943
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 28538957
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860936
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)-3-phenylpropanamide
CID 28539138
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,6-dimethylphenyl)-3-phenylpropanamide
CID 28539074
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 94860915
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 28539179
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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide (CID 28538888) is (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C)(C)C)cc1Cl.
What is the InChIKey of (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is XNYAEPKDAZBWAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25ClN2O4S/c1-20(2,3)22-19(24)17(12-14-8-6-5-7-9-14)23-28(25,26)15-10-11-18(27-4)16(21)13-15/h5-11,13,17,23H,12H2,1-4H3,(H,22,24)/t17-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 424.95 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 28538888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).