3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide

C14H21BrN2O2S — CID 81488658

IUPAC3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide
SMILESCCNCc1cc(Br)c(C)c(S(=O)(=O)NCC2CC2)c1
InChIInChI=1S/C14H21BrN2O2S/c1-3-16-8-12-6-13(15)10(2)14(7-12)20(18,19)17-9-11-4-5-11/h6-7,11,16-17H,3-5,8-9H2,1-2H3
InChIKeyZZNZEPBEJBDTQX-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.56
Rot. Bonds7

About 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide

3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide (PubChem CID 81488658) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide
PubChem CID81488658
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide
SMILESCCNCc1cc(Br)c(C)c(S(=O)(=O)NCC2CC2)c1
InChIInChI=1S/C14H21BrN2O2S/c1-3-16-8-12-6-13(15)10(2)14(7-12)20(18,19)17-9-11-4-5-11/h6-7,11,16-17H,3-5,8-9H2,1-2H3
InChIKeyZZNZEPBEJBDTQX-UHFFFAOYSA-N
XLogP2.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(cyclobutylmethyl)-5-(ethylaminomethyl)-3-methylbenzenesulfonamide
CID 106024958
N-(cyclopropylmethyl)-4-(ethylaminomethyl)-2-fluorobenzenesulfonamide
CID 79190650
3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
CID 115409061
2-bromo-5-(ethylaminomethyl)-N-(oxan-4-ylmethyl)thiophene-3-sulfonamide
CID 106063014
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106078735
5-(aminomethyl)-2-bromo-N-[(4-methylcyclohexyl)methyl]benzenesulfonamide
CID 106062370
4-amino-2-bromo-N-(cyclopropylmethyl)benzenesulfonamide
CID 43255757
3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81481577
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
5-(aminomethyl)-3-bromo-N-(2-butoxyethyl)-2-methylbenzenesulfonamide
CID 106017604
5-(aminomethyl)-3-bromo-2-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106016086

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide (CID 81488658) is 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide is CCNCc1cc(Br)c(C)c(S(=O)(=O)NCC2CC2)c1.
What is the InChIKey of 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide?
The InChIKey is ZZNZEPBEJBDTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-3-16-8-12-6-13(15)10(2)14(7-12)20(18,19)17-9-11-4-5-11/h6-7,11,16-17H,3-5,8-9H2,1-2H3.
What are the key properties of 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide?
3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide has a molecular weight of 361.31 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(cyclopropylmethyl)-5-(ethylaminomethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 81488658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).