N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C26H27N3O4S — CID 42427896

IUPACN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCC[C@H](C)C5)cc4)ccc1c23
InChIInChI=1S/C26H27N3O4S/c1-3-29-23-14-13-22(20-7-4-8-21(24(20)23)26(29)31)27-25(30)18-9-11-19(12-10-18)34(32,33)28-15-5-6-17(2)16-28/h4,7-14,17H,3,5-6,15-16H2,1-2H3,(H,27,30)/t17-/m0/s1
InChIKeyNCRDFFWRUIWVEJ-KRWDZBQOSA-N
MW477.59 g/mol
LogP4.49
Rot. Bonds5

About N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 42427896) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID42427896
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCC[C@H](C)C5)cc4)ccc1c23
InChIInChI=1S/C26H27N3O4S/c1-3-29-23-14-13-22(20-7-4-8-21(24(20)23)26(29)31)27-25(30)18-9-11-19(12-10-18)34(32,33)28-15-5-6-17(2)16-28/h4,7-14,17H,3,5-6,15-16H2,1-2H3,(H,27,30)/t17-/m0/s1
InChIKeyNCRDFFWRUIWVEJ-KRWDZBQOSA-N
XLogP4.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[bis(2-methylpropyl)sulfamoyl]-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 4062998
N-(1-butyl-2-oxobenzo[cd]indol-6-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863418
4-(diethylamino)-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 3290648
1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950150
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)pyridine-4-carboxamide
CID 681581
4-benzyl-N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)benzamide
CID 4208820
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935221
ethyl 1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpiperidine-3-carboxylate
CID 3262513
4-(acetamidomethyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 46820186
3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 40786037
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)cyclohexanesulfonamide
CID 127033770
N-(1,2-dihydroacenaphthylen-5-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4534840

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 42427896) is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is CCN1C(=O)c2cccc3c(NC(=O)c4ccc(S(=O)(=O)N5CCC[C@H](C)C5)cc4)ccc1c23.
What is the InChIKey of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is NCRDFFWRUIWVEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-3-29-23-14-13-22(20-7-4-8-21(24(20)23)26(29)31)27-25(30)18-9-11-19(12-10-18)34(32,33)28-15-5-6-17(2)16-28/h4,7-14,17H,3,5-6,15-16H2,1-2H3,(H,27,30)/t17-/m0/s1.
What are the key properties of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 477.59 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 42427896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).