N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide

C27H30N2O2S — CID 22782010

IUPACN-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)C1CCCCC1
InChIInChI=1S/C27H30N2O2S/c30-26(29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29)18-32-21-16-14-20(15-17-21)28-27(31)19-8-2-1-3-9-19/h4,6,10,12,14-17,19H,1-3,5,7-9,11,13,18H2,(H,28,31)
InChIKeyWXEGPCCVYCJMQZ-UHFFFAOYSA-N
MW446.62 g/mol
LogP6.47
Rot. Bonds5

About N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide

N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide (PubChem CID 22782010) has the molecular formula C27H30N2O2S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide
PubChem CID22782010
Molecular FormulaC27H30N2O2S
Molecular Weight446.62 g/mol
Exact Mass446.20
IUPAC NameN-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)C1CCCCC1
InChIInChI=1S/C27H30N2O2S/c30-26(29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29)18-32-21-16-14-20(15-17-21)28-27(31)19-8-2-1-3-9-19/h4,6,10,12,14-17,19H,1-3,5,7-9,11,13,18H2,(H,28,31)
InChIKeyWXEGPCCVYCJMQZ-UHFFFAOYSA-N
XLogP6.47
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 23095207
N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23099110
3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 23096667
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-phenylprop-1-en-2-yl]benzamide
CID 22193235
6-[[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18894896
N-[(Z)-1-(2-methylphenyl)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22193438
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22193424
N-[3-(2-carbazol-9-yl-2-oxoethyl)sulfanylphenyl]cyclopropanecarboxamide
CID 19299885
4-fluoro-N-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 19299956
3-[[2-[4-(cyclohexanecarbonylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22778483
N-(2,6-dimethylphenyl)-2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylacetamide
CID 1276587
N-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22776748

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide?
The IUPAC name of N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide (CID 22782010) is N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide is O=C(Nc1ccc(SCC(=O)n2c3c(c4ccccc42)CCCC3)cc1)C1CCCCC1.
What is the InChIKey of N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide?
The InChIKey is WXEGPCCVYCJMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2S/c30-26(29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29)18-32-21-16-14-20(15-17-21)28-27(31)19-8-2-1-3-9-19/h4,6,10,12,14-17,19H,1-3,5,7-9,11,13,18H2,(H,28,31).
What are the key properties of N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide?
N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide has a molecular weight of 446.62 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide is sourced from PubChem (CID 22782010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).