2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide

C21H14ClN3O6S — CID 171475618

IUPAC2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide
SMILESO=c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C21H14ClN3O6S/c22-17-3-1-2-4-20(17)32(29,30)24-14-7-5-13(6-8-14)23-18-12-21(26)31-19-10-9-15(25(27)28)11-16(18)19/h1-12,23-24H
InChIKeyWZPIPUVCJBGBNC-UHFFFAOYSA-N
MW471.88 g/mol
LogP4.90
Rot. Bonds6

About 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide

2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 171475618) has the molecular formula C21H14ClN3O6S and a molecular weight of 471.88 g/mol. Its IUPAC name is 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID171475618
Molecular FormulaC21H14ClN3O6S
Molecular Weight471.88 g/mol
Exact Mass471.03
IUPAC Name2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide
SMILESO=c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)c2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C21H14ClN3O6S/c22-17-3-1-2-4-20(17)32(29,30)24-14-7-5-13(6-8-14)23-18-12-21(26)31-19-10-9-15(25(27)28)11-16(18)19/h1-12,23-24H
InChIKeyWZPIPUVCJBGBNC-UHFFFAOYSA-N
XLogP4.90
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide (CID 171475618) is 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide is O=c1cc(Nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2)c2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is WZPIPUVCJBGBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O6S/c22-17-3-1-2-4-20(17)32(29,30)24-14-7-5-13(6-8-14)23-18-12-21(26)31-19-10-9-15(25(27)28)11-16(18)19/h1-12,23-24H.
What are the key properties of 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide?
2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 471.88 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(6-nitro-2-oxochromen-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 171475618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).