N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide

C16H17BrClNO2S — CID 11774034

IUPACN-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(CBr)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17BrClNO2S/c1-12-3-9-15(10-4-12)22(20,21)19-16(2,11-17)13-5-7-14(18)8-6-13/h3-10,19H,11H2,1-2H3
InChIKeyYAJPPOIHECGVDJ-UHFFFAOYSA-N
MW402.74 g/mol
LogP4.24
Rot. Bonds5

About N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide

N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11774034) has the molecular formula C16H17BrClNO2S and a molecular weight of 402.74 g/mol. Its IUPAC name is N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
PubChem CID11774034
Molecular FormulaC16H17BrClNO2S
Molecular Weight402.74 g/mol
Exact Mass400.99
IUPAC NameN-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(CBr)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17BrClNO2S/c1-12-3-9-15(10-4-12)22(20,21)19-16(2,11-17)13-5-7-14(18)8-6-13/h3-10,19H,11H2,1-2H3
InChIKeyYAJPPOIHECGVDJ-UHFFFAOYSA-N
XLogP4.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-2-methylpropan-2-yl)-4-chlorobenzenesulfonamide
CID 114298498
4-bromo-N-(1-bromo-2-phenylpropan-2-yl)benzenesulfonamide
CID 105060233
4-chloro-N-[2-(4-chlorophenyl)propan-2-yl]benzenesulfonamide
CID 110440463
N-tert-butyl-4-methylbenzenesulfonamide;ethane
CID 143460137
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 163217185
4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
4-methyl-N-[2-(4-methylphenyl)-1-oxopropan-2-yl]benzenesulfonamide
CID 101403953
4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide
CID 135011413
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[2-(4-fluorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 110440972
3-bromo-N-(1-bromo-2-phenylpropan-2-yl)benzenesulfonamide
CID 105060255

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide (CID 11774034) is N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(CBr)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is YAJPPOIHECGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO2S/c1-12-3-9-15(10-4-12)22(20,21)19-16(2,11-17)13-5-7-14(18)8-6-13/h3-10,19H,11H2,1-2H3.
What are the key properties of N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide?
N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 402.74 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11774034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).