2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide

C15H21BrN2O2S — CID 120948255

IUPAC2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)NCC1CNCC1O
InChIInChI=1S/C15H21BrN2O2S/c1-15(2,21-12-5-3-11(16)4-6-12)14(20)18-8-10-7-17-9-13(10)19/h3-6,10,13,17,19H,7-9H2,1-2H3,(H,18,20)
InChIKeyCQWRARVQUYQMGP-UHFFFAOYSA-N
MW373.32 g/mol
LogP2.02
Rot. Bonds5

About 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide

2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide (PubChem CID 120948255) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide
PubChem CID120948255
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide
SMILESCC(C)(Sc1ccc(Br)cc1)C(=O)NCC1CNCC1O
InChIInChI=1S/C15H21BrN2O2S/c1-15(2,21-12-5-3-11(16)4-6-12)14(20)18-8-10-7-17-9-13(10)19/h3-6,10,13,17,19H,7-9H2,1-2H3,(H,18,20)
InChIKeyCQWRARVQUYQMGP-UHFFFAOYSA-N
XLogP2.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120946343
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,2-dimethylbutanamide
CID 120944272
N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide
CID 119405211
3-(4-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120948869
N-(3-aminopropyl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride
CID 119405210
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-2-(4-methylphenyl)propanamide;hydrochloride
CID 120947292
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)sulfanyl-2-methylpropan-1-one
CID 120658206
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfanylbenzamide
CID 120943236
2,2,2-trifluoro-N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]acetamide;hydrochloride
CID 87481313
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromophenyl)sulfanyl-2-methylpropanamide;hydrochloride
CID 119455541
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-propan-2-ylsulfanylbenzamide
CID 120945270
2-(4-bromophenyl)sulfanyl-2-methyl-N-(2-methylpiperidin-4-yl)propanamide;hydrochloride
CID 120601915

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide (CID 120948255) is 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide is CC(C)(Sc1ccc(Br)cc1)C(=O)NCC1CNCC1O.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide?
The InChIKey is CQWRARVQUYQMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2S/c1-15(2,21-12-5-3-11(16)4-6-12)14(20)18-8-10-7-17-9-13(10)19/h3-6,10,13,17,19H,7-9H2,1-2H3,(H,18,20).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide?
2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide has a molecular weight of 373.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide is sourced from PubChem (CID 120948255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).