N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide

C27H31ClN2O3S — CID 4287223

IUPACN-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
SMILESCC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31ClN2O3S/c1-17(27-14-18-10-19(15-27)12-20(11-18)16-27)29-26(31)22-6-7-23(28)25(13-22)34(32,33)30-9-8-21-4-2-3-5-24(21)30/h2-7,13,17-20H,8-12,14-16H2,1H3,(H,29,31)
InChIKeyVSYHFGOJNVLDCE-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.43
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide

N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide (PubChem CID 4287223) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
PubChem CID4287223
Molecular FormulaC27H31ClN2O3S
Molecular Weight499.08 g/mol
Exact Mass498.17
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
SMILESCC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H31ClN2O3S/c1-17(27-14-18-10-19(15-27)12-20(11-18)16-27)29-26(31)22-6-7-23(28)25(13-22)34(32,33)30-9-8-21-4-2-3-5-24(21)30/h2-7,13,17-20H,8-12,14-16H2,1H3,(H,29,31)
InChIKeyVSYHFGOJNVLDCE-UHFFFAOYSA-N
XLogP5.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
[(2R)-3-oxobutan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 9274404
N-(2-benzamidoethyl)-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 38202745
methyl 1-[[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]cyclopentane-1-carboxylate
CID 55571417
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605213
[4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 2083506
[(2S)-1-amino-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2605283
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
CID 3608533
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2632242
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]benzamide
CID 2541060
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 93274371
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 55335884

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide (CID 4287223) is N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide is CC(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc32)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
The InChIKey is VSYHFGOJNVLDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3S/c1-17(27-14-18-10-19(15-27)12-20(11-18)16-27)29-26(31)22-6-7-23(28)25(13-22)34(32,33)30-9-8-21-4-2-3-5-24(21)30/h2-7,13,17-20H,8-12,14-16H2,1H3,(H,29,31).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide?
N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide has a molecular weight of 499.08 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)benzamide is sourced from PubChem (CID 4287223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).