2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid

C21H19ClN4O8S — CID 118738227

IUPAC2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2
InChIInChI=1S/C21H19ClN4O8S/c1-25(35(30,31)17-9-13(22)3-4-15(17)32-2)14-7-12(8-16-20(14)34-11-33-16)21(29)23-18-5-6-26(24-18)10-19(27)28/h3-9H,10-11H2,1-2H3,(H,27,28)(H,23,24,29)
InChIKeyJXRGVXKUGJOLRA-UHFFFAOYSA-N
MW522.92 g/mol
LogP2.44
Rot. Bonds8

About 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 118738227) has the molecular formula C21H19ClN4O8S and a molecular weight of 522.92 g/mol. Its IUPAC name is 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID118738227
Molecular FormulaC21H19ClN4O8S
Molecular Weight522.92 g/mol
Exact Mass522.06
IUPAC Name2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2
InChIInChI=1S/C21H19ClN4O8S/c1-25(35(30,31)17-9-13(22)3-4-15(17)32-2)14-7-12(8-16-20(14)34-11-33-16)21(29)23-18-5-6-26(24-18)10-19(27)28/h3-9H,10-11H2,1-2H3,(H,27,28)(H,23,24,29)
InChIKeyJXRGVXKUGJOLRA-UHFFFAOYSA-N
XLogP2.44
TPSA149.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.92
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-[[3-(5-chloro-2-methoxyphenyl)sulfonyl-2H-1,3-benzoxazole-5-carbonyl]amino]pyrazol-1-yl]acetic acid
CID 24762480
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CID 119231121
2-[3-[(3,4,5-trimethoxybenzoyl)amino]pyrazol-1-yl]acetic acid
CID 119230555
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500207
5-chloro-N-(1-ethylpyrazol-3-yl)-2-methoxybenzamide
CID 35286166
5-chloro-N-(4-chlorophenyl)-2-methoxy-N-methylbenzenesulfonamide
CID 3517707
N-(5-chloro-2-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 775353
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(1,2-oxazol-3-yl)acetamide
CID 27260910
2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230904
2-[3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]pyrazol-1-yl]acetic acid
CID 119230457
N-(5-chloro-2-methoxyphenyl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777203
2-[3-(1H-indole-5-carbonylamino)pyrazol-1-yl]acetic acid
CID 99599206

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid (CID 118738227) is 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid is COc1ccc(Cl)cc1S(=O)(=O)N(C)c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2.
What is the InChIKey of 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is JXRGVXKUGJOLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O8S/c1-25(35(30,31)17-9-13(22)3-4-15(17)32-2)14-7-12(8-16-20(14)34-11-33-16)21(29)23-18-5-6-26(24-18)10-19(27)28/h3-9H,10-11H2,1-2H3,(H,27,28)(H,23,24,29).
What are the key properties of 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 522.92 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[7-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-1,3-benzodioxole-5-carbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 118738227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).