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

C32H31N3O2S — CID 19299003

IUPACN-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C32H31N3O2S/c1-4-30(38-25-10-8-9-23(19-25)33-31(36)22-15-13-21(3)14-16-22)32(37)34-24-17-18-29-27(20-24)26-11-6-7-12-28(26)35(29)5-2/h6-20,30H,4-5H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyGUVLOERCVPPOLR-UHFFFAOYSA-N
MW521.69 g/mol
LogP7.88
Rot. Bonds8

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

N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 19299003) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID19299003
Molecular FormulaC32H31N3O2S
Molecular Weight521.69 g/mol
Exact Mass521.21
IUPAC NameN-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C)cc2)c1)C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C32H31N3O2S/c1-4-30(38-25-10-8-9-23(19-25)33-31(36)22-15-13-21(3)14-16-22)32(37)34-24-17-18-29-27(20-24)26-11-6-7-12-28(26)35(29)5-2/h6-20,30H,4-5H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyGUVLOERCVPPOLR-UHFFFAOYSA-N
XLogP7.88
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18912963
2-(3-acetamidophenyl)sulfanyl-N-(9-ethylcarbazol-3-yl)butanamide
CID 18912315
8-[[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 18898959
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
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
ethyl 4-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoate
CID 18907153
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
N-[3-[1-(3-chloro-4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907131
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907176
4-methyl-N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 19299009

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide (CID 19299003) is N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide is CCC(Sc1cccc(NC(=O)c2ccc(C)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-methylbenzamide?
The InChIKey is GUVLOERCVPPOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-4-30(38-25-10-8-9-23(19-25)33-31(36)22-15-13-21(3)14-16-22)32(37)34-24-17-18-29-27(20-24)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-methylbenzamide?
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 521.69 g/mol, XLogP of 7.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylbenzamide is sourced from PubChem (CID 19299003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).