2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid

C20H17ClN4O7S — CID 24762480

IUPAC2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIInChI=1S/C20H17ClN4O7S/c1-31-16-5-3-13(21)9-17(16)33(29,30)25-11-32-15-4-2-12(8-14(15)25)20(28)22-18-6-7-24(23-18)10-19(26)27/h2-9H,10-11H2,1H3,(H,26,27)(H,22,23,28)
InChIKeySCEXJIWXZQCHQB-UHFFFAOYSA-N
MW492.90 g/mol
LogP2.43
Rot. Bonds7

About 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 24762480) has the molecular formula C20H17ClN4O7S and a molecular weight of 492.90 g/mol. Its IUPAC name is 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID24762480
Molecular FormulaC20H17ClN4O7S
Molecular Weight492.90 g/mol
Exact Mass492.05
IUPAC Name2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIInChI=1S/C20H17ClN4O7S/c1-31-16-5-3-13(21)9-17(16)33(29,30)25-11-32-15-4-2-12(8-14(15)25)20(28)22-18-6-7-24(23-18)10-19(26)27/h2-9H,10-11H2,1H3,(H,26,27)(H,22,23,28)
InChIKeySCEXJIWXZQCHQB-UHFFFAOYSA-N
XLogP2.43
TPSA140.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.90
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 118738227
2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 24763461
ethyl 4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-2-methoxybenzoate
CID 66789368
2-[3-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]phenyl]ethyl acetate
CID 152541127
2-[3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]pyrazol-1-yl]acetic acid
CID 119231121
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-fluoro-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24763125
2-[3-[(3,4,5-trimethoxybenzoyl)amino]pyrazol-1-yl]acetic acid
CID 119230555
4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoic acid
CID 24762962
[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazol-5-yl] N-(4-fluorophenyl)carbamate
CID 66789585
2-[4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]phenyl]-2-[2-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-8-fluoro-2,3-dihydro-1,4-benzoxazine-6-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 90839916
ethane;ethyl 4-(5-chloro-2-methoxyphenyl)sulfonyl-6-[(2-fluorophenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 66974017
ethyl 4-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-7-(trifluoromethyl)-2H-1,3-benzoxazole-5-carbonyl]amino]benzoate
CID 66788838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid (CID 24762480) is 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid is COc1ccc(Cl)cc1S(=O)(=O)N1COc2ccc(C(=O)Nc3ccn(CC(=O)O)n3)cc21.
What is the InChIKey of 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is SCEXJIWXZQCHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O7S/c1-31-16-5-3-13(21)9-17(16)33(29,30)25-11-32-15-4-2-12(8-14(15)25)20(28)22-18-6-7-24(23-18)10-19(26)27/h2-9H,10-11H2,1H3,(H,26,27)(H,22,23,28).
What are the key properties of 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 492.90 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 24762480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).