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

C23H22N4O9S2 — CID 10530944

IUPAC2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C23H22N4O9S2/c1-16-2-10-20(11-3-16)37(33,34)25-23(30)24-18-6-12-21(13-7-18)38(35,36)26(15-22(28)29)14-17-4-8-19(9-5-17)27(31)32/h2-13H,14-15H2,1H3,(H,28,29)(H2,24,25,30)
InChIKeySILYLRSFWCVUFM-UHFFFAOYSA-N
MW562.58 g/mol
LogP2.69
Rot. Bonds10

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

2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid (PubChem CID 10530944) has the molecular formula C23H22N4O9S2 and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
PubChem CID10530944
Molecular FormulaC23H22N4O9S2
Molecular Weight562.58 g/mol
Exact Mass562.08
IUPAC Name2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C23H22N4O9S2/c1-16-2-10-20(11-3-16)37(33,34)25-23(30)24-18-6-12-21(13-7-18)38(35,36)26(15-22(28)29)14-17-4-8-19(9-5-17)27(31)32/h2-13H,14-15H2,1H3,(H,28,29)(H2,24,25,30)
InChIKeySILYLRSFWCVUFM-UHFFFAOYSA-N
XLogP2.69
TPSA193.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 52.69
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-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid (CID 10530944) is 2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid?
The InChIKey is SILYLRSFWCVUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O9S2/c1-16-2-10-20(11-3-16)37(33,34)25-23(30)24-18-6-12-21(13-7-18)38(35,36)26(15-22(28)29)14-17-4-8-19(9-5-17)27(31)32/h2-13H,14-15H2,1H3,(H,28,29)(H2,24,25,30).
What are the key properties of 2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid?
2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid has a molecular weight of 562.58 g/mol, XLogP of 2.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-[(4-nitrophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 10530944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).