4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide

C27H33N3O4S — CID 22257112

IUPAC4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)CCC1N=C(NC(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)CC21
InChIInChI=1S/C27H33N3O4S/c1-34-21-12-13-23-20(15-21)11-14-25-24(23)16-26(29-25)30-27(31)19-9-7-18(8-10-19)17-28-35(32,33)22-5-3-2-4-6-22/h2-6,12-13,15,18-19,24-25,28H,7-11,14,16-17H2,1H3,(H,29,30,31)
InChIKeyJITQXERYAISVPC-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.80
Rot. Bonds6

About 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide

4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide (PubChem CID 22257112) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide
PubChem CID22257112
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)CCC1N=C(NC(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)CC21
InChIInChI=1S/C27H33N3O4S/c1-34-21-12-13-23-20(15-21)11-14-25-24(23)16-26(29-25)30-27(31)19-9-7-18(8-10-19)17-28-35(32,33)22-5-3-2-4-6-22/h2-6,12-13,15,18-19,24-25,28H,7-11,14,16-17H2,1H3,(H,29,30,31)
InChIKeyJITQXERYAISVPC-UHFFFAOYSA-N
XLogP3.80
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide (CID 22257112) is 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide is COc1ccc2c(c1)CCC1N=C(NC(=O)C3CCC(CNS(=O)(=O)c4ccccc4)CC3)CC21.
What is the InChIKey of 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is JITQXERYAISVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-34-21-12-13-23-20(15-21)11-14-25-24(23)16-26(29-25)30-27(31)19-9-7-18(8-10-19)17-28-35(32,33)22-5-3-2-4-6-22/h2-6,12-13,15,18-19,24-25,28H,7-11,14,16-17H2,1H3,(H,29,30,31).
What are the key properties of 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide?
4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamidomethyl)-N-(7-methoxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 22257112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).