2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide

C14H19BrN2O3S — CID 3657102

IUPAC2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide
SMILESCC(=O)NC(CSc1cccc(Br)c1)C(=O)NCC(C)O
InChIInChI=1S/C14H19BrN2O3S/c1-9(18)7-16-14(20)13(17-10(2)19)8-21-12-5-3-4-11(15)6-12/h3-6,9,13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyPAUPYZPPTXYGQY-UHFFFAOYSA-N
MW375.29 g/mol
LogP1.54
Rot. Bonds7

About 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide

2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide (PubChem CID 3657102) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide.

Molecular Properties

Compound Name2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide
PubChem CID3657102
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide
SMILESCC(=O)NC(CSc1cccc(Br)c1)C(=O)NCC(C)O
InChIInChI=1S/C14H19BrN2O3S/c1-9(18)7-16-14(20)13(17-10(2)19)8-21-12-5-3-4-11(15)6-12/h3-6,9,13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyPAUPYZPPTXYGQY-UHFFFAOYSA-N
XLogP1.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxyethyl)propanamide
CID 3972925
2-acetamido-3-(3-bromophenyl)sulfanyl-N-propylpropanamide
CID 4562126
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(oxolan-2-ylmethyl)propanamide
CID 4267476
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 5180125
N-[3-(3-bromophenyl)sulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 3980341
2-acetamido-N-(2-amino-2-oxoethyl)-3-phenylsulfanylpropanamide
CID 3507382
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
1-(3-bromophenyl)sulfanyl-4-methylpentan-2-ol
CID 66159590
2-acetamido-N-benzyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4544086
ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate
CID 62803023
methyl 3-(3-bromophenyl)sulfanyl-2-(propylamino)propanoate
CID 55120204
4-[[2-(3-bromophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 120537124

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide?
The IUPAC name of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide (CID 3657102) is 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide.
What is the SMILES notation for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide?
The canonical SMILES for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide is CC(=O)NC(CSc1cccc(Br)c1)C(=O)NCC(C)O.
What is the InChIKey of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide?
The InChIKey is PAUPYZPPTXYGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-9(18)7-16-14(20)13(17-10(2)19)8-21-12-5-3-4-11(15)6-12/h3-6,9,13,18H,7-8H2,1-2H3,(H,16,20)(H,17,19).
What are the key properties of 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide?
2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide has a molecular weight of 375.29 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-bromophenyl)sulfanyl-N-(2-hydroxypropyl)propanamide is sourced from PubChem (CID 3657102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).