2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid

C21H22N4O6S2 — CID 177380872

IUPAC2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C21H22N4O6S2/c22-32(28,29)19-8-6-16(7-9-19)14-25(33(30,31)20-5-2-10-23-12-20)15-17-3-1-4-18(11-17)24-13-21(26)27/h1-12,24H,13-15H2,(H,26,27)(H2,22,28,29)
InChIKeyDKYXZFLPCTUSLD-UHFFFAOYSA-N
MW490.56 g/mol
LogP1.62
Rot. Bonds10

About 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid

2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid (PubChem CID 177380872) has the molecular formula C21H22N4O6S2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
PubChem CID177380872
Molecular FormulaC21H22N4O6S2
Molecular Weight490.56 g/mol
Exact Mass490.10
IUPAC Name2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
SMILESNS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C21H22N4O6S2/c22-32(28,29)19-8-6-16(7-9-19)14-25(33(30,31)20-5-2-10-23-12-20)15-17-3-1-4-18(11-17)24-13-21(26)27/h1-12,24H,13-15H2,(H,26,27)(H2,22,28,29)
InChIKeyDKYXZFLPCTUSLD-UHFFFAOYSA-N
XLogP1.62
TPSA159.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 66921358
CID 66921358
2-[3-[[[4-(1,2-dihydroxypropan-2-yl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]phenoxy]acetic acid
CID 10238971
3-[3-[[pyridin-3-ylsulfonyl-[(4-pyrimidin-5-ylphenyl)methyl]amino]methyl]phenyl]propanoic acid
CID 18376209
2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70816091
2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenyl]acetic acid
CID 10140611
2-[3-[[pyridin-3-ylsulfonyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]methyl]phenoxy]acetic acid
CID 10206935
3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
CID 155521506
2-[3-[[naphthalen-2-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380860
2-[(4-chlorophenyl)methyl-pyridin-3-ylsulfonylamino]-N-phenylacetamide
CID 42111340
N-benzyl-N-[[4-(3-hydroxybutan-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 141072849
N-[(3-hydroxyphenyl)methyl]-N-[[4-(1,3-thiazol-2-yl)phenyl]methyl]pyridine-3-sulfonamide
CID 54464401
2-[3-[[methylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenoxy]acetic acid
CID 177380857

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid (CID 177380872) is 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid is NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
The InChIKey is DKYXZFLPCTUSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S2/c22-32(28,29)19-8-6-16(7-9-19)14-25(33(30,31)20-5-2-10-23-12-20)15-17-3-1-4-18(11-17)24-13-21(26)27/h1-12,24H,13-15H2,(H,26,27)(H2,22,28,29).
What are the key properties of 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid?
2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid has a molecular weight of 490.56 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid is sourced from PubChem (CID 177380872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).