(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide

C21H28N2O4S — CID 9208122

IUPAC(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-15(20(24)22-14-16-6-10-18(27-5)11-7-16)23-28(25,26)19-12-8-17(9-13-19)21(2,3)4/h6-13,15,23H,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyQSNWGJVVKKSVPB-HNNXBMFYSA-N
MW404.53 g/mol
LogP2.98
Rot. Bonds7

About (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 9208122) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID9208122
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28N2O4S/c1-15(20(24)22-14-16-6-10-18(27-5)11-7-16)23-28(25,26)19-12-8-17(9-13-19)21(2,3)4/h6-13,15,23H,14H2,1-5H3,(H,22,24)/t15-/m0/s1
InChIKeyQSNWGJVVKKSVPB-HNNXBMFYSA-N
XLogP2.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-benzyl-2-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 9041047
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 24625428
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 24538493
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 55938698
N-butyl-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3558322
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
2-[(4-ethoxyphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]propanamide
CID 43872766
2-[(4-methoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 5026363
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 40932030
(2S)-N-[(2,4-dimethylphenyl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 55939174
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 43872765
N-(1-hydrazinyl-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
CID 3351082

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide (CID 9208122) is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@H](C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is QSNWGJVVKKSVPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-15(20(24)22-14-16-6-10-18(27-5)11-7-16)23-28(25,26)19-12-8-17(9-13-19)21(2,3)4/h6-13,15,23H,14H2,1-5H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 404.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 9208122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).