2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide

C17H25ClN2O3S — CID 23400440

IUPAC2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide
SMILESCC(=O)NC(CCS(C)=O)C(=O)NCc1ccc(C(C)C)cc1Cl
InChIInChI=1S/C17H25ClN2O3S/c1-11(2)13-5-6-14(15(18)9-13)10-19-17(22)16(20-12(3)21)7-8-24(4)23/h5-6,9,11,16H,7-8,10H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyHQSKUUBIXPMLHO-UHFFFAOYSA-N
MW372.92 g/mol
LogP2.35
Rot. Bonds8

About 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide

2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide (PubChem CID 23400440) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide
PubChem CID23400440
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide
SMILESCC(=O)NC(CCS(C)=O)C(=O)NCc1ccc(C(C)C)cc1Cl
InChIInChI=1S/C17H25ClN2O3S/c1-11(2)13-5-6-14(15(18)9-13)10-19-17(22)16(20-12(3)21)7-8-24(4)23/h5-6,9,11,16H,7-8,10H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyHQSKUUBIXPMLHO-UHFFFAOYSA-N
XLogP2.35
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-3-hydroxypropanamide
CID 20601508
methyl N-[(2-chloro-4-propan-2-ylphenyl)methyl]carbamate
CID 22975171
(2R)-2-acetamido-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 45486407
2-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-3-methylbutanamide
CID 4264169
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
N-[(2-chloro-4-methylphenyl)methyl]acetamide
CID 91098777
(2R)-2-(carbamoylamino)-N-[(2-chlorophenyl)methyl]pentanamide
CID 94200899
1-[1-(3,4-dichlorophenyl)ethyl]-3-(1-methylsulfinylpropan-2-yl)urea
CID 75520506
2-acetamido-N-[[4-[2-chloro-4-(1-hydroxyethyl)phenoxy]phenyl]methyl]-3-phenylpropanamide
CID 70846544
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
N-[(4-amino-2-chlorophenyl)methyl]acetamide
CID 142080080
3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
CID 102665106

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide?
The IUPAC name of 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide (CID 23400440) is 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide.
What is the SMILES notation for 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide?
The canonical SMILES for 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide is CC(=O)NC(CCS(C)=O)C(=O)NCc1ccc(C(C)C)cc1Cl.
What is the InChIKey of 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide?
The InChIKey is HQSKUUBIXPMLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3S/c1-11(2)13-5-6-14(15(18)9-13)10-19-17(22)16(20-12(3)21)7-8-24(4)23/h5-6,9,11,16H,7-8,10H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide?
2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide has a molecular weight of 372.92 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(2-chloro-4-propan-2-ylphenyl)methyl]-4-methylsulfinylbutanamide is sourced from PubChem (CID 23400440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).