2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide

C16H23BrN2O3S — CID 95787783

IUPAC2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide
SMILESCC(C)[C@H](O)CCNC(=O)CSCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O3S/c1-11(2)14(20)6-7-18-15(21)9-23-10-16(22)19-13-5-3-4-12(17)8-13/h3-5,8,11,14,20H,6-7,9-10H2,1-2H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyAPVYZZYPESZNDK-CQSZACIVSA-N
MW403.34 g/mol
LogP2.64
Rot. Bonds9

About 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide

2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide (PubChem CID 95787783) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide
PubChem CID95787783
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC Name2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide
SMILESCC(C)[C@H](O)CCNC(=O)CSCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C16H23BrN2O3S/c1-11(2)14(20)6-7-18-15(21)9-23-10-16(22)19-13-5-3-4-12(17)8-13/h3-5,8,11,14,20H,6-7,9-10H2,1-2H3,(H,18,21)(H,19,22)/t14-/m1/s1
InChIKeyAPVYZZYPESZNDK-CQSZACIVSA-N
XLogP2.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 52736699
N-(3-bromophenyl)-2-(3-methylbutylamino)acetamide
CID 28576518
1-(3-bromophenyl)-3-(3-hydroxybutyl)urea
CID 111336733
N-(3-bromophenyl)-2-(4-methylpentylamino)acetamide
CID 54914213
N-(3-bromophenyl)-4-methyl-3-oxopentanamide
CID 134357858
N-(3-bromophenyl)-2-(2-methylbutylamino)acetamide
CID 62693083
N-(3-bromophenyl)-2-[2-(5-tert-butyl-2-hydroxyanilino)-2-oxoethyl]sulfanylacetamide
CID 52736733
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(2-phenoxyethyl)acetamide
CID 26676729
N-(3-bromophenyl)-2-hydroxypropanamide
CID 82130318
N'-(3-bromophenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943931
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
2-[2-(3-acetylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 9095730

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide?
The IUPAC name of 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide (CID 95787783) is 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide.
What is the SMILES notation for 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide?
The canonical SMILES for 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide is CC(C)[C@H](O)CCNC(=O)CSCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide?
The InChIKey is APVYZZYPESZNDK-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-11(2)14(20)6-7-18-15(21)9-23-10-16(22)19-13-5-3-4-12(17)8-13/h3-5,8,11,14,20H,6-7,9-10H2,1-2H3,(H,18,21)(H,19,22)/t14-/m1/s1.
What are the key properties of 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide?
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide has a molecular weight of 403.34 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide is sourced from PubChem (CID 95787783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).