2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C13H19BrN2O3S — CID 106610463

IUPAC2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1Br)N(CCO)CC1CCCN1
InChIInChI=1S/C13H19BrN2O3S/c14-12-5-1-2-6-13(12)20(18,19)16(8-9-17)10-11-4-3-7-15-11/h1-2,5-6,11,15,17H,3-4,7-10H2
InChIKeyNOUWSZBPDFKDHQ-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.18
Rot. Bonds6

About 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 106610463) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID106610463
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1Br)N(CCO)CC1CCCN1
InChIInChI=1S/C13H19BrN2O3S/c14-12-5-1-2-6-13(12)20(18,19)16(8-9-17)10-11-4-3-7-15-11/h1-2,5-6,11,15,17H,3-4,7-10H2
InChIKeyNOUWSZBPDFKDHQ-UHFFFAOYSA-N
XLogP1.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxyethyl)-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106610190
2-fluoro-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106610377
N-(2-hydroxyethyl)-2,5-dimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106610343
2,4-difluoro-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106610277
2,4-dibromo-N-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608617
4-ethyl-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106610228
2-bromo-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957937
N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106609175
N-(cyclopropylmethyl)-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608711
2,5-dibromo-N-butyl-N-(pyrrolidin-2-ylmethyl)thiophene-3-sulfonamide
CID 106609340
3-bromo-N-butyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106609304
2-bromo-N-(cyclopropylmethyl)-N-propylbenzenesulfonamide
CID 6734789

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 106610463) is 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is O=S(=O)(c1ccccc1Br)N(CCO)CC1CCCN1.
What is the InChIKey of 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is NOUWSZBPDFKDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c14-12-5-1-2-6-13(12)20(18,19)16(8-9-17)10-11-4-3-7-15-11/h1-2,5-6,11,15,17H,3-4,7-10H2.
What are the key properties of 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 363.28 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-hydroxyethyl)-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106610463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).