4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

C23H17ClN4O7S — CID 4595009

IUPAC4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H17ClN4O7S/c1-35-17-5-3-16(4-6-17)26-36(33,34)18-7-8-20(21(11-18)28(31)32)27-13-14(12-25-27)23(30)19-10-15(24)2-9-22(19)29/h2-13,26,29H,1H3
InChIKeyMDVQAMMRMRWHPC-UHFFFAOYSA-N
MW528.93 g/mol
LogP4.18
Rot. Bonds8

About 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide

4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 4595009) has the molecular formula C23H17ClN4O7S and a molecular weight of 528.93 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID4595009
Molecular FormulaC23H17ClN4O7S
Molecular Weight528.93 g/mol
Exact Mass528.05
IUPAC Name4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C23H17ClN4O7S/c1-35-17-5-3-16(4-6-17)26-36(33,34)18-7-8-20(21(11-18)28(31)32)27-13-14(12-25-27)23(30)19-10-15(24)2-9-22(19)29/h2-13,26,29H,1H3
InChIKeyMDVQAMMRMRWHPC-UHFFFAOYSA-N
XLogP4.18
TPSA153.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.93
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

4-[4-(5-fluoro-2-hydroxybenzoyl)pyrazol-1-yl]-3-nitro-N-phenylbenzenesulfonamide
CID 5022720
3-[4-(2-hydroxybenzoyl)pyrazole-1-carbonyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 4854654
3,4-difluoro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 22465707
4-chloro-N-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 4149169
N-(3-chlorophenyl)-4-[2-[(2-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 3311148
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
4-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135684425
(5-chloro-2-hydroxyphenyl)-(1-pyrimidin-2-ylpyrazol-4-yl)methanone
CID 47058395
4-[(2E)-2-[1-(2-hydroxy-4-methoxyphenyl)ethylidene]hydrazinyl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 135613704
N-(4-chlorophenyl)-4-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135932742
4-(4-chloro-2-nitrophenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 55411358
6-[4-(2-hydroxy-5-methoxybenzoyl)pyrazol-1-yl]-N,N-di(propan-2-yl)pyridine-3-sulfonamide
CID 26480326

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide (CID 4595009) is 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is MDVQAMMRMRWHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O7S/c1-35-17-5-3-16(4-6-17)26-36(33,34)18-7-8-20(21(11-18)28(31)32)27-13-14(12-25-27)23(30)19-10-15(24)2-9-22(19)29/h2-13,26,29H,1H3.
What are the key properties of 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide?
4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 528.93 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-hydroxybenzoyl)pyrazol-1-yl]-N-(4-methoxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4595009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).