(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide

C17H18N4O4S — CID 25342725

IUPAC(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2o1
InChIInChI=1S/C17H18N4O4S/c1-10(19-13-5-8-16-15(9-13)20-11(2)25-16)17(22)21-12-3-6-14(7-4-12)26(18,23)24/h3-10,19H,1-2H3,(H,21,22)(H2,18,23,24)/t10-/m0/s1
InChIKeyPWKDAZYFPCMNTJ-JTQLQIEISA-N
MW374.42 g/mol
LogP2.22
Rot. Bonds5

About (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide

(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 25342725) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
PubChem CID25342725
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2o1
InChIInChI=1S/C17H18N4O4S/c1-10(19-13-5-8-16-15(9-13)20-11(2)25-16)17(22)21-12-3-6-14(7-4-12)26(18,23)24/h3-10,19H,1-2H3,(H,21,22)(H2,18,23,24)/t10-/m0/s1
InChIKeyPWKDAZYFPCMNTJ-JTQLQIEISA-N
XLogP2.22
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-methoxyphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25349306
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474428
2-(3,4-dimethylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42911852
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61274155
(2S)-N-(3-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25354769
2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-piperidin-1-ylphenyl)propanamide
CID 17488732
(2S)-2-amino-3-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide
CID 61274361
2-(3,5-dimethylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 42912015
(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(3-nitrophenyl)propanamide
CID 25473815
(2R)-2-(naphthalen-2-ylamino)-N-(4-sulfamoylphenyl)propanamide
CID 7775072
3-amino-2-methyl-N-(2-methyl-1,3-benzoxazol-5-yl)butanamide;dihydrochloride
CID 120502568
2-methyl-1,3-benzoxazole-5-sulfonamide
CID 43173624

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide (CID 25342725) is (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide is Cc1nc2cc(N[C@@H](C)C(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc2o1.
What is the InChIKey of (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is PWKDAZYFPCMNTJ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-10(19-13-5-8-16-15(9-13)20-11(2)25-16)17(22)21-12-3-6-14(7-4-12)26(18,23)24/h3-10,19H,1-2H3,(H,21,22)(H2,18,23,24)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide?
(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 374.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 25342725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).