2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid

C22H19ClN4O9S2 — CID 10603377

IUPAC2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19ClN4O9S2/c23-16-6-10-19(11-7-16)37(33,34)25-22(30)24-17-2-1-3-20(12-17)38(35,36)26(14-21(28)29)13-15-4-8-18(9-5-15)27(31)32/h1-12H,13-14H2,(H,28,29)(H2,24,25,30)
InChIKeyRGDPJPMKLABBRX-UHFFFAOYSA-N
MW583.00 g/mol
LogP3.03
Rot. Bonds10

About 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid

2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid (PubChem CID 10603377) has the molecular formula C22H19ClN4O9S2 and a molecular weight of 583.00 g/mol. Its IUPAC name is 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
PubChem CID10603377
Molecular FormulaC22H19ClN4O9S2
Molecular Weight583.00 g/mol
Exact Mass582.03
IUPAC Name2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
SMILESO=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H19ClN4O9S2/c23-16-6-10-19(11-7-16)37(33,34)25-22(30)24-17-2-1-3-20(12-17)38(35,36)26(14-21(28)29)13-15-4-8-18(9-5-15)27(31)32/h1-12H,13-14H2,(H,28,29)(H2,24,25,30)
InChIKeyRGDPJPMKLABBRX-UHFFFAOYSA-N
XLogP3.03
TPSA193.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.00
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid (CID 10603377) is 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid is O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is RGDPJPMKLABBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O9S2/c23-16-6-10-19(11-7-16)37(33,34)25-22(30)24-17-2-1-3-20(12-17)38(35,36)26(14-21(28)29)13-15-4-8-18(9-5-15)27(31)32/h1-12H,13-14H2,(H,28,29)(H2,24,25,30).
What are the key properties of 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid?
2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 583.00 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 10603377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).