N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide

C24H22N4O5S — CID 31110652

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22N4O5S/c1-33-21-12-13-23(22(14-21)28(29)30)34(31,32)25-15-20-17-27(16-18-8-4-2-5-9-18)26-24(20)19-10-6-3-7-11-19/h2-14,17,25H,15-16H2,1H3
InChIKeyBDQRVOZSVBEWMH-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.99
Rot. Bonds9

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 31110652) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID31110652
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H22N4O5S/c1-33-21-12-13-23(22(14-21)28(29)30)34(31,32)25-15-20-17-27(16-18-8-4-2-5-9-18)26-24(20)19-10-6-3-7-11-19/h2-14,17,25H,15-16H2,1H3
InChIKeyBDQRVOZSVBEWMH-UHFFFAOYSA-N
XLogP3.99
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 22203897
4-acetyl-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 16588340
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 25488874
4-methoxy-2-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 31068808
N-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-chloro-2-nitrobenzamide
CID 46508773
1-benzyl-3-(3-methoxyphenyl)-N-(2-methyl-3-nitrophenyl)pyrazole-4-carboxamide
CID 112772186
4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 51330572
N-(2-ethoxyethyl)-5-[[3-(3-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-2-methylbenzenesulfonamide
CID 123435459
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 55511699

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 31110652) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is BDQRVOZSVBEWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-33-21-12-13-23(22(14-21)28(29)30)34(31,32)25-15-20-17-27(16-18-8-4-2-5-9-18)26-24(20)19-10-6-3-7-11-19/h2-14,17,25H,15-16H2,1H3.
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 478.53 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 31110652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).