2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide

C23H29ClN2O2S — CID 132669876

IUPAC2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O2S/c1-3-21(23(28)25-4-2)26(17-18-9-6-5-7-10-18)22(27)11-8-16-29-20-14-12-19(24)13-15-20/h5-7,9-10,12-15,21H,3-4,8,11,16-17H2,1-2H3,(H,25,28)
InChIKeyGOQIPVRGRXGHTC-UHFFFAOYSA-N
MW433.02 g/mol
LogP5.16
Rot. Bonds11

About 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide

2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide (PubChem CID 132669876) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
PubChem CID132669876
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O2S/c1-3-21(23(28)25-4-2)26(17-18-9-6-5-7-10-18)22(27)11-8-16-29-20-14-12-19(24)13-15-20/h5-7,9-10,12-15,21H,3-4,8,11,16-17H2,1-2H3,(H,25,28)
InChIKeyGOQIPVRGRXGHTC-UHFFFAOYSA-N
XLogP5.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-methylbutanamide
CID 132665996
(2S)-2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100652239
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-ethylbutanamide
CID 132674043
N-[(4-bromophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132630841
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-cyclopentylbutanamide
CID 132615892
(2R)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100637591
4-(4-chlorophenyl)sulfanyl-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 132620989
(2S)-2-[benzyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100641578
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100741624
N-benzyl-4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100664643
(2S)-2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556349
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-ethylbutanamide
CID 132675315

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide (CID 132669876) is 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide?
The InChIKey is GOQIPVRGRXGHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-3-21(23(28)25-4-2)26(17-18-9-6-5-7-10-18)22(27)11-8-16-29-20-14-12-19(24)13-15-20/h5-7,9-10,12-15,21H,3-4,8,11,16-17H2,1-2H3,(H,25,28).
What are the key properties of 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide?
2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide has a molecular weight of 433.02 g/mol, XLogP of 5.16, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[4-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132669876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).