2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C24H30ClN3O4S — CID 55973390

IUPAC2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C24H30ClN3O4S/c1-3-32-14-7-13-26-22(29)17-8-6-9-18(16-17)27-24(31)21(12-15-33-2)28-23(30)19-10-4-5-11-20(19)25/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeySRRFJYRTJYHBBD-UHFFFAOYSA-N
MW492.04 g/mol
LogP3.99
Rot. Bonds13

About 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 55973390) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID55973390
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCCOCCCNC(=O)c1cccc(NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1
InChIInChI=1S/C24H30ClN3O4S/c1-3-32-14-7-13-26-22(29)17-8-6-9-18(16-17)27-24(31)21(12-15-33-2)28-23(30)19-10-4-5-11-20(19)25/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeySRRFJYRTJYHBBD-UHFFFAOYSA-N
XLogP3.99
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
2-chloro-N-[4-methylsulfanyl-1-(3-nitroanilino)-1-oxobutan-2-yl]benzamide
CID 55347601
3-(2-butylsulfanylpropanoylamino)-N-(3-ethoxypropyl)benzamide
CID 55924139
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
3-(2-aminopentanoylamino)-N-(3-ethoxypropyl)benzamide
CID 119286264
2-chloro-N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7973729
2-bromo-N-[(2S)-1-[3-(cyclopropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 26993785
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
2-benzyl-N-[3-(3-ethoxypropylcarbamoyl)phenyl]benzamide
CID 55801849
2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55654046
N-(3-ethoxypropyl)-3-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]benzamide
CID 55968925
3-[(2-aminoacetyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119286252

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 55973390) is 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CCOCCCNC(=O)c1cccc(NC(=O)C(CCSC)NC(=O)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is SRRFJYRTJYHBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-3-32-14-7-13-26-22(29)17-8-6-9-18(16-17)27-24(31)21(12-15-33-2)28-23(30)19-10-4-5-11-20(19)25/h4-6,8-11,16,21H,3,7,12-15H2,1-2H3,(H,26,29)(H,27,31)(H,28,30).
What are the key properties of 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 492.04 g/mol, XLogP of 3.99, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[3-(3-ethoxypropylcarbamoyl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55973390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).