N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide

C28H36N4O3S — CID 118712567

IUPACN-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide
SMILESO=C(NCC1CCN(Cc2ccc(NS(=O)(=O)C3CCCCC3)cc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C28H36N4O3S/c33-28(26-19-29-27-9-5-4-8-25(26)27)30-18-21-14-16-32(17-15-21)20-22-10-12-23(13-11-22)31-36(34,35)24-6-2-1-3-7-24/h4-5,8-13,19,21,24,29,31H,1-3,6-7,14-18,20H2,(H,30,33)
InChIKeyIPUUUFHWLOIYHC-UHFFFAOYSA-N
MW508.69 g/mol
LogP4.88
Rot. Bonds8

About N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide

N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide (PubChem CID 118712567) has the molecular formula C28H36N4O3S and a molecular weight of 508.69 g/mol. Its IUPAC name is N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide
PubChem CID118712567
Molecular FormulaC28H36N4O3S
Molecular Weight508.69 g/mol
Exact Mass508.25
IUPAC NameN-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide
SMILESO=C(NCC1CCN(Cc2ccc(NS(=O)(=O)C3CCCCC3)cc2)CC1)c1c[nH]c2ccccc12
InChIInChI=1S/C28H36N4O3S/c33-28(26-19-29-27-9-5-4-8-25(26)27)30-18-21-14-16-32(17-15-21)20-22-10-12-23(13-11-22)31-36(34,35)24-6-2-1-3-7-24/h4-5,8-13,19,21,24,29,31H,1-3,6-7,14-18,20H2,(H,30,33)
InChIKeyIPUUUFHWLOIYHC-UHFFFAOYSA-N
XLogP4.88
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.69
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide?
The IUPAC name of N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide (CID 118712567) is N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide?
The canonical SMILES for N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide is O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)C3CCCCC3)cc2)CC1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide?
The InChIKey is IPUUUFHWLOIYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3S/c33-28(26-19-29-27-9-5-4-8-25(26)27)30-18-21-14-16-32(17-15-21)20-22-10-12-23(13-11-22)31-36(34,35)24-6-2-1-3-7-24/h4-5,8-13,19,21,24,29,31H,1-3,6-7,14-18,20H2,(H,30,33).
What are the key properties of N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide?
N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide has a molecular weight of 508.69 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-1H-indole-3-carboxamide is sourced from PubChem (CID 118712567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).