4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride

C15H22BrClN2O2S — CID 119514095

IUPAC4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
SMILESCl.O=C(CCCS(=O)c1ccc(Br)cc1)NCC1CCCN1
InChIInChI=1S/C15H21BrN2O2S.ClH/c16-12-5-7-14(8-6-12)21(20)10-2-4-15(19)18-11-13-3-1-9-17-13;/h5-8,13,17H,1-4,9-11H2,(H,18,19);1H
InChIKeyLADAXDQFBHQQRK-UHFFFAOYSA-N
MW409.78 g/mol
LogP2.63
Rot. Bonds7

About 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride

4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride (PubChem CID 119514095) has the molecular formula C15H22BrClN2O2S and a molecular weight of 409.78 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
PubChem CID119514095
Molecular FormulaC15H22BrClN2O2S
Molecular Weight409.78 g/mol
Exact Mass408.03
IUPAC Name4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
SMILESCl.O=C(CCCS(=O)c1ccc(Br)cc1)NCC1CCCN1
InChIInChI=1S/C15H21BrN2O2S.ClH/c16-12-5-7-14(8-6-12)21(20)10-2-4-15(19)18-11-13-3-1-9-17-13;/h5-8,13,17H,1-4,9-11H2,(H,18,19);1H
InChIKeyLADAXDQFBHQQRK-UHFFFAOYSA-N
XLogP2.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.78
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2R)-pyrrolidin-2-yl]methyl]pentanamide;hydrochloride
CID 175666343
N-(2-aminoethyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119385098
4-[4-(4-bromophenyl)sulfinylbutanoylamino]butanoic acid
CID 119170548
4-phenyl-N-[[(2R)-pyrrolidin-2-yl]methyl]butanamide
CID 11382839
4-hydroxy-N-[[(2R)-pyrrolidin-2-yl]methyl]pent-4-enamide
CID 177056000
N-[4-oxo-4-(pyrrolidin-2-ylmethylamino)butyl]benzamide;hydrochloride
CID 119514556
3-[5-(4-bromophenyl)-4-methyl-1,3-oxazol-2-yl]-N-(pyrrolidin-2-ylmethyl)propanamide
CID 119512168
N-(3-aminobutyl)-4-(4-bromophenyl)sulfinylbutanamide
CID 119499048
1-(4-bromophenyl)-N-(pyrrolidin-2-ylmethyl)cyclobutane-1-carboxamide;hydrochloride
CID 119513259
4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride
CID 119513434
4-(4-iodophenoxy)-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119514046
4-(5-methylthiophen-2-yl)-N-(pyrrolidin-2-ylmethyl)butanamide
CID 119514194

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride?
The IUPAC name of 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride (CID 119514095) is 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride.
What is the SMILES notation for 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride?
The canonical SMILES for 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride is Cl.O=C(CCCS(=O)c1ccc(Br)cc1)NCC1CCCN1.
What is the InChIKey of 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride?
The InChIKey is LADAXDQFBHQQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S.ClH/c16-12-5-7-14(8-6-12)21(20)10-2-4-15(19)18-11-13-3-1-9-17-13;/h5-8,13,17H,1-4,9-11H2,(H,18,19);1H.
What are the key properties of 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride?
4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride has a molecular weight of 409.78 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfinyl-N-(pyrrolidin-2-ylmethyl)butanamide;hydrochloride is sourced from PubChem (CID 119514095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).