N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide

C14H14BrClN2O2S — CID 81095097

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
SMILESNCc1ccc(CNS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H14BrClN2O2S/c15-12-5-6-14(13(16)7-12)21(19,20)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,8-9,17H2
InChIKeyKTCGHSOCFFRRDH-UHFFFAOYSA-N
MW389.70 g/mol
LogP3.04
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide

N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide (PubChem CID 81095097) has the molecular formula C14H14BrClN2O2S and a molecular weight of 389.70 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
PubChem CID81095097
Molecular FormulaC14H14BrClN2O2S
Molecular Weight389.70 g/mol
Exact Mass387.96
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
SMILESNCc1ccc(CNS(=O)(=O)c2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C14H14BrClN2O2S/c15-12-5-6-14(13(16)7-12)21(19,20)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,8-9,17H2
InChIKeyKTCGHSOCFFRRDH-UHFFFAOYSA-N
XLogP3.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.70
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-2,4-dichlorobenzenesulfonamide
CID 3842755
N-[[2-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
CID 62949907
4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide
CID 114298024
N-[(4-bromophenyl)methyl]-2-chlorobenzenesulfonamide
CID 61401064
N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 81094378
2-amino-5-bromo-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 60986118
4-bromo-2-chloro-N-(1,2-oxazol-3-ylmethyl)benzenesulfonamide
CID 79477882
N-[[4-(aminomethyl)phenyl]methyl]-5-bromo-4-chlorothiophene-2-sulfonamide
CID 81090482
4-bromo-N-(3-bromopropyl)-2-chlorobenzenesulfonamide
CID 43133710
4-bromo-2-chloro-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79089778
4-bromo-2-chloro-N-(cyclopentylmethyl)benzenesulfonamide
CID 46406690
2,4-dibromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232776

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide (CID 81095097) is N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide is NCc1ccc(CNS(=O)(=O)c2ccc(Br)cc2Cl)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide?
The InChIKey is KTCGHSOCFFRRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2S/c15-12-5-6-14(13(16)7-12)21(19,20)18-9-11-3-1-10(8-17)2-4-11/h1-7,18H,8-9,17H2.
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide?
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide has a molecular weight of 389.70 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide is sourced from PubChem (CID 81095097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).