N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide

C15H15BrClNO3S — CID 28560375

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C15H15BrClNO3S/c1-10(11-3-5-12(16)6-4-11)18-22(19,20)13-7-8-15(21-2)14(17)9-13/h3-10,18H,1-2H3/t10-/m0/s1
InChIKeyNKXIXGSNRBBVNP-JTQLQIEISA-N
MW404.71 g/mol
LogP4.15
Rot. Bonds5

About N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide

N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide (PubChem CID 28560375) has the molecular formula C15H15BrClNO3S and a molecular weight of 404.71 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
PubChem CID28560375
Molecular FormulaC15H15BrClNO3S
Molecular Weight404.71 g/mol
Exact Mass402.96
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C15H15BrClNO3S/c1-10(11-3-5-12(16)6-4-11)18-22(19,20)13-7-8-15(21-2)14(17)9-13/h3-10,18H,1-2H3/t10-/m0/s1
InChIKeyNKXIXGSNRBBVNP-JTQLQIEISA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.71
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 28560380
N-[5-[1-(4-bromophenyl)ethylsulfamoyl]-2-methoxyphenyl]acetamide
CID 43874029
3-chloro-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methoxybenzenesulfonamide
CID 133188828
3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165455
N-[1-(4-bromophenyl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 43874188
3-chloro-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 92675602
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 30404026
6-amino-N-[1-(4-bromophenyl)ethyl]-5-chloropyridine-3-sulfonamide
CID 64601294
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165405
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868995
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 28958747
3-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 79255139

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide (CID 28560375) is N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide?
The InChIKey is NKXIXGSNRBBVNP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15BrClNO3S/c1-10(11-3-5-12(16)6-4-11)18-22(19,20)13-7-8-15(21-2)14(17)9-13/h3-10,18H,1-2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide has a molecular weight of 404.71 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-3-chloro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 28560375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).