N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide

C16H12BrCl2N3O2S — CID 22206752

IUPACN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(Cn2cc(Br)cn2)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H12BrCl2N3O2S/c17-12-8-20-22(10-12)9-11-2-1-3-14(6-11)21-25(23,24)16-7-13(18)4-5-15(16)19/h1-8,10,21H,9H2
InChIKeyJOESEIXYHJWWRM-UHFFFAOYSA-N
MW461.17 g/mol
LogP4.80
Rot. Bonds5

About N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 22206752) has the molecular formula C16H12BrCl2N3O2S and a molecular weight of 461.17 g/mol. Its IUPAC name is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide
PubChem CID22206752
Molecular FormulaC16H12BrCl2N3O2S
Molecular Weight461.17 g/mol
Exact Mass458.92
IUPAC NameN-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cccc(Cn2cc(Br)cn2)c1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H12BrCl2N3O2S/c17-12-8-20-22(10-12)9-11-2-1-3-14(6-11)21-25(23,24)16-7-13(18)4-5-15(16)19/h1-8,10,21H,9H2
InChIKeyJOESEIXYHJWWRM-UHFFFAOYSA-N
XLogP4.80
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.17
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chlorobenzenesulfonamide
CID 22206733
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 22206753
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 22206741
N-(1-benzylpyrazol-4-yl)-2-chlorobenzenesulfonamide
CID 60534309
1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol
CID 168638839
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 3461470
4-[2-[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688791
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693
2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168543532
2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 67609479
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-fluorobenzenesulfonamide
CID 17022795
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19334273

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide (CID 22206752) is N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide is O=S(=O)(Nc1cccc(Cn2cc(Br)cn2)c1)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is JOESEIXYHJWWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2N3O2S/c17-12-8-20-22(10-12)9-11-2-1-3-14(6-11)21-25(23,24)16-7-13(18)4-5-15(16)19/h1-8,10,21H,9H2.
What are the key properties of N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide?
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 461.17 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 22206752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).