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

C14H20BrNO4S — CID 81480450

IUPAC3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C14H20BrNO4S/c1-10-13(15)7-11(9-17)8-14(10)21(18,19)16(5-6-20-2)12-3-4-12/h7-8,12,17H,3-6,9H2,1-2H3
InChIKeyIUYGQAYCRHFNRS-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.05
Rot. Bonds7

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

3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide (PubChem CID 81480450) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
PubChem CID81480450
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
SMILESCOCCN(C1CC1)S(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C14H20BrNO4S/c1-10-13(15)7-11(9-17)8-14(10)21(18,19)16(5-6-20-2)12-3-4-12/h7-8,12,17H,3-6,9H2,1-2H3
InChIKeyIUYGQAYCRHFNRS-UHFFFAOYSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-3-bromo-N-cyclopropyl-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81481397
2,5-dibromo-N-cyclopropyl-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 80708665
4-amino-2,6-dibromo-N-cyclopropyl-N-(2-methoxyethyl)benzenesulfonamide
CID 61109769
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
5-bromo-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)pyridine-3-sulfonamide
CID 61061224
5-(aminomethyl)-N-cyclopropyl-2,3-difluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 105120761
N-cyclopropyl-4-fluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-5-methylbenzenesulfonamide
CID 81427065
N-cyclopropyl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 61045049
3-bromo-N-butyl-N-ethyl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488713
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
CID 114062339
5-bromo-N-cyclopropyl-N-(2-methoxyethyl)thiophene-2-sulfonamide
CID 61067742

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide (CID 81480450) is 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide is COCCN(C1CC1)S(=O)(=O)c1cc(CO)cc(Br)c1C.
What is the InChIKey of 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is IUYGQAYCRHFNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-10-13(15)7-11(9-17)8-14(10)21(18,19)16(5-6-20-2)12-3-4-12/h7-8,12,17H,3-6,9H2,1-2H3.
What are the key properties of 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide?
3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-cyclopropyl-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 81480450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).