N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide

C16H13BrN4O4S — CID 22204637

IUPACN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C16H13BrN4O4S/c17-13-6-4-12(5-7-13)11-20-9-8-16(18-20)19-26(24,25)15-3-1-2-14(10-15)21(22)23/h1-10H,11H2,(H,18,19)
InChIKeyDSLYKTIBXBCZSQ-UHFFFAOYSA-N
MW437.28 g/mol
LogP3.40
Rot. Bonds6

About N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide

N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide (PubChem CID 22204637) has the molecular formula C16H13BrN4O4S and a molecular weight of 437.28 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
PubChem CID22204637
Molecular FormulaC16H13BrN4O4S
Molecular Weight437.28 g/mol
Exact Mass435.98
IUPAC NameN-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)c1
InChIInChI=1S/C16H13BrN4O4S/c17-13-6-4-12(5-7-13)11-20-9-8-16(18-20)19-26(24,25)15-3-1-2-14(10-15)21(22)23/h1-10H,11H2,(H,18,19)
InChIKeyDSLYKTIBXBCZSQ-UHFFFAOYSA-N
XLogP3.40
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22203608
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 3461129
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-propylbenzenesulfonamide
CID 22204619
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22201837
N-(4-bromophenyl)-3-nitrobenzenesulfonamide
CID 598510
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzenesulfonamide
CID 22201790
N-(2,4-dibromophenyl)-3-nitrobenzenesulfonamide
CID 22773590
4-chloro-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]benzenesulfonamide
CID 22206918
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzenesulfonamide
CID 22203546
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]naphthalene-2-sulfonamide
CID 4775946
4-nitro-N-[1-(quinolin-8-ylmethyl)pyrazol-3-yl]benzenesulfonamide
CID 48928565
N-(4-bromo-3-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2962820

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide (CID 22204637) is N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3ccc(Br)cc3)n2)c1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
The InChIKey is DSLYKTIBXBCZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O4S/c17-13-6-4-12(5-7-13)11-20-9-8-16(18-20)19-26(24,25)15-3-1-2-14(10-15)21(22)23/h1-10H,11H2,(H,18,19).
What are the key properties of N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide?
N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide has a molecular weight of 437.28 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 22204637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).