5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide

C14H21BrN2O3S — CID 81481397

IUPAC5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(CN)cc(Br)c1C
InChIInChI=1S/C14H21BrN2O3S/c1-10-13(15)7-11(9-16)8-14(10)21(18,19)17(5-6-20-2)12-3-4-12/h7-8,12H,3-6,9,16H2,1-2H3
InChIKeyPWMHTYLBQDPADO-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.02
Rot. Bonds7

About 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide

5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide (PubChem CID 81481397) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
PubChem CID81481397
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(CN)cc(Br)c1C
InChIInChI=1S/C14H21BrN2O3S/c1-10-13(15)7-11(9-16)8-14(10)21(18,19)17(5-6-20-2)12-3-4-12/h7-8,12H,3-6,9,16H2,1-2H3
InChIKeyPWMHTYLBQDPADO-UHFFFAOYSA-N
XLogP2.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide (CID 81481397) is 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide is COCCN(C1CC1)S(=O)(=O)c1cc(CN)cc(Br)c1C.
What is the InChIKey of 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is PWMHTYLBQDPADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-10-13(15)7-11(9-16)8-14(10)21(18,19)17(5-6-20-2)12-3-4-12/h7-8,12H,3-6,9,16H2,1-2H3.
What are the key properties of 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 377.30 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 81481397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).