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

C14H19BrN2O2S — CID 120946343

IUPAC3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
SMILESO=C(CCSc1ccc(Br)cc1)NCC1CNCC1O
InChIInChI=1S/C14H19BrN2O2S/c15-11-1-3-12(4-2-11)20-6-5-14(19)17-8-10-7-16-9-13(10)18/h1-4,10,13,16,18H,5-9H2,(H,17,19)
InChIKeySZFALQAGVLBVAF-UHFFFAOYSA-N
MW359.29 g/mol
LogP1.63
Rot. Bonds6

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

3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide (PubChem CID 120946343) has the molecular formula C14H19BrN2O2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
PubChem CID120946343
Molecular FormulaC14H19BrN2O2S
Molecular Weight359.29 g/mol
Exact Mass358.04
IUPAC Name3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
SMILESO=C(CCSc1ccc(Br)cc1)NCC1CNCC1O
InChIInChI=1S/C14H19BrN2O2S/c15-11-1-3-12(4-2-11)20-6-5-14(19)17-8-10-7-16-9-13(10)18/h1-4,10,13,16,18H,5-9H2,(H,17,19)
InChIKeySZFALQAGVLBVAF-UHFFFAOYSA-N
XLogP1.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120948869
2-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methylpropanamide
CID 120948255
3-(2-chlorophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;hydrochloride
CID 120944601
4-(4-bromophenyl)sulfanyl-N-(piperidin-3-ylmethyl)butanamide;hydrochloride
CID 119461530
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 120947870
3-(4-bromophenyl)sulfanyl-N-(3-hydroxypropyl)propanamide
CID 110902902
4-(4-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-oxobutanamide
CID 120945324
2-(2-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide
CID 120946157
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120947260
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide
CID 106123655
3-(4-bromophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829429

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide (CID 120946343) is 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide is O=C(CCSc1ccc(Br)cc1)NCC1CNCC1O.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide?
The InChIKey is SZFALQAGVLBVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2S/c15-11-1-3-12(4-2-11)20-6-5-14(19)17-8-10-7-16-9-13(10)18/h1-4,10,13,16,18H,5-9H2,(H,17,19).
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide?
3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide has a molecular weight of 359.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide is sourced from PubChem (CID 120946343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).