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

C28H26N2O3S — CID 23096667

IUPAC3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SCC(=O)n3c4c(c5ccccc53)CCCC4)cc2)c1
InChIInChI=1S/C28H26N2O3S/c1-33-21-8-6-7-19(17-21)28(32)29-20-13-15-22(16-14-20)34-18-27(31)30-25-11-4-2-9-23(25)24-10-3-5-12-26(24)30/h2,4,6-9,11,13-17H,3,5,10,12,18H2,1H3,(H,29,32)
InChIKeyBDUNAAXEIFVPNA-UHFFFAOYSA-N
MW470.59 g/mol
LogP6.21
Rot. Bonds6

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

3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide (PubChem CID 23096667) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
PubChem CID23096667
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SCC(=O)n3c4c(c5ccccc53)CCCC4)cc2)c1
InChIInChI=1S/C28H26N2O3S/c1-33-21-8-6-7-19(17-21)28(32)29-20-13-15-22(16-14-20)34-18-27(31)30-25-11-4-2-9-23(25)24-10-3-5-12-26(24)30/h2,4,6-9,11,13-17H,3,5,10,12,18H2,1H3,(H,29,32)
InChIKeyBDUNAAXEIFVPNA-UHFFFAOYSA-N
XLogP6.21
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23099110
4-fluoro-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 23095207
N-[(Z)-3-oxo-3-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylanilino]-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22193459
N-[4-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 23099491
3-methoxy-N-[4-[2-(2-methylanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19631535
N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 22782010
3-methoxy-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22777789
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
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-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22782821
2-fluoro-N-[3-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide
CID 19299949
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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide (CID 23096667) is 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide is COc1cccc(C(=O)Nc2ccc(SCC(=O)n3c4c(c5ccccc53)CCCC4)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide?
The InChIKey is BDUNAAXEIFVPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-33-21-8-6-7-19(17-21)28(32)29-20-13-15-22(16-14-20)34-18-27(31)30-25-11-4-2-9-23(25)24-10-3-5-12-26(24)30/h2,4,6-9,11,13-17H,3,5,10,12,18H2,1H3,(H,29,32).
What are the key properties of 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide?
3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide has a molecular weight of 470.59 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 23096667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).