N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide

C32H31N3O3S — CID 18912963

IUPACN-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C32H31N3O3S/c1-4-30(39-25-10-8-9-22(19-25)33-31(36)21-13-16-24(38-3)17-14-21)32(37)34-23-15-18-29-27(20-23)26-11-6-7-12-28(26)35(29)5-2/h6-20,30H,4-5H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyIKHJMJLFPGPHQT-UHFFFAOYSA-N
MW537.69 g/mol
LogP7.58
Rot. Bonds9

About N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18912963) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18912963
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC NameN-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C32H31N3O3S/c1-4-30(39-25-10-8-9-22(19-25)33-31(36)21-13-16-24(38-3)17-14-21)32(37)34-23-15-18-29-27(20-23)26-11-6-7-12-28(26)35(29)5-2/h6-20,30H,4-5H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyIKHJMJLFPGPHQT-UHFFFAOYSA-N
XLogP7.58
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 19299003
2-(3-acetamidophenyl)sulfanyl-N-(9-ethylcarbazol-3-yl)butanamide
CID 18912315
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898959
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-hydroxy-2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321583
N-[3-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylphenyl]-4-methoxybenzamide
CID 19318694
N-[(E)-3-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19321079
N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 19298949
N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18912966
N-[3-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908304

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide (CID 18912963) is N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is IKHJMJLFPGPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-4-30(39-25-10-8-9-22(19-25)33-31(36)21-13-16-24(38-3)17-14-21)32(37)34-23-15-18-29-27(20-23)26-11-6-7-12-28(26)35(29)5-2/h6-20,30H,4-5H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 537.69 g/mol, XLogP of 7.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18912963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).