N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide

C16H13BrClN3O3S — CID 17022499

IUPACN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13BrClN3O3S/c17-12-1-5-15(6-2-12)24-11-21-10-14(9-19-21)20-25(22,23)16-7-3-13(18)4-8-16/h1-10,20H,11H2
InChIKeyBTCCJEOSSKVVAA-UHFFFAOYSA-N
MW442.72 g/mol
LogP4.14
Rot. Bonds6

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide (PubChem CID 17022499) has the molecular formula C16H13BrClN3O3S and a molecular weight of 442.72 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide
PubChem CID17022499
Molecular FormulaC16H13BrClN3O3S
Molecular Weight442.72 g/mol
Exact Mass440.95
IUPAC NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H13BrClN3O3S/c17-12-1-5-15(6-2-12)24-11-21-10-14(9-19-21)20-25(22,23)16-7-3-13(18)4-8-16/h1-10,20H,11H2
InChIKeyBTCCJEOSSKVVAA-UHFFFAOYSA-N
XLogP4.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.72
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280381
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide
CID 22205303
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]naphthalene-2-sulfonamide
CID 39853759
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chlorobenzenesulfonamide
CID 22206733
3-bromo-N-(1-ethylpyrazol-4-yl)-4-fluorobenzenesulfonamide
CID 71991658
6-chloro-N-(1-ethylpyrazol-4-yl)pyridine-3-sulfonamide
CID 39836918
4-ethoxy-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]benzenesulfonamide
CID 22204570
4-chloro-N-[4-(4-chlorophenoxy)phenyl]benzenesulfonamide
CID 5010043
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271887
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide
CID 19408700
N-[3-[4-(4-bromophenoxy)phenoxy]propyl]-4-chlorobenzenesulfonamide
CID 142055492
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-fluorobenzenesulfonamide
CID 22204249

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide (CID 17022499) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide is O=S(=O)(Nc1cnn(COc2ccc(Br)cc2)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide?
The InChIKey is BTCCJEOSSKVVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClN3O3S/c17-12-1-5-15(6-2-12)24-11-21-10-14(9-19-21)20-25(22,23)16-7-3-13(18)4-8-16/h1-10,20H,11H2.
What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide?
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide has a molecular weight of 442.72 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 17022499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).