N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide

C23H17ClN2O5S — CID 138608771

IUPACN-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H17ClN2O5S/c1-31-16-10-12-17(13-11-16)32(29,30)26-15-8-6-14(7-9-15)25-21-20(24)22(27)18-4-2-3-5-19(18)23(21)28/h2-13,25-26H,1H3
InChIKeyIMOYYNMTOJNQQO-UHFFFAOYSA-N
MW468.92 g/mol
LogP4.44
Rot. Bonds6

About N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide

N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide (PubChem CID 138608771) has the molecular formula C23H17ClN2O5S and a molecular weight of 468.92 g/mol. Its IUPAC name is N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
PubChem CID138608771
Molecular FormulaC23H17ClN2O5S
Molecular Weight468.92 g/mol
Exact Mass468.05
IUPAC NameN-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H17ClN2O5S/c1-31-16-10-12-17(13-11-16)32(29,30)26-15-8-6-14(7-9-15)25-21-20(24)22(27)18-4-2-3-5-19(18)23(21)28/h2-13,25-26H,1H3
InChIKeyIMOYYNMTOJNQQO-UHFFFAOYSA-N
XLogP4.44
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-(4-methoxyanilino)naphthalene-1,4-dione
CID 4184980
N-(4-anilinophenyl)-4-methoxybenzenesulfonamide
CID 1011074
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
4-methoxy-N-phenylbenzenesulfonamide
CID 835273
4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]-N-(3-methyl-2-pyridinyl)benzenesulfonamide
CID 162674851
2,3,5-trichloro-6-(4-methoxyanilino)cyclohexa-2,5-diene-1,4-dione
CID 12620326
6-chloro-7-(4-methoxyanilino)isoquinoline-5,8-dione
CID 10335823
sodium 4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]benzenesulfonic acid
CID 54609602
N-[4-(2,6-difluoroanilino)phenyl]-4-methoxybenzenesulfonamide
CID 112990245
N-[4-(4-ethoxyanilino)phenyl]-4-methoxybenzenesulfonamide
CID 112987708
2-chloro-3-(2,4-dimethoxyanilino)naphthalene-1,4-dione
CID 129009526
4-chloro-N-[6-(4-methoxyanilino)pyridazin-3-yl]benzenesulfonamide
CID 113048349

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide (CID 138608771) is N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(NC3=C(Cl)C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide?
The InChIKey is IMOYYNMTOJNQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O5S/c1-31-16-10-12-17(13-11-16)32(29,30)26-15-8-6-14(7-9-15)25-21-20(24)22(27)18-4-2-3-5-19(18)23(21)28/h2-13,25-26H,1H3.
What are the key properties of N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide?
N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide has a molecular weight of 468.92 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 138608771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).