N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine

C32H40N4O2S — CID 163299434

IUPACN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
SMILESO=S(=O)(c1ccccc1)n1cc(CN(CCCCCNC2CCCCC2)Cc2ccncc2)c2ccccc21
InChIInChI=1S/C32H40N4O2S/c37-39(38,30-14-6-2-7-15-30)36-26-28(31-16-8-9-17-32(31)36)25-35(24-27-18-21-33-22-19-27)23-11-3-10-20-34-29-12-4-1-5-13-29/h2,6-9,14-19,21-22,26,29,34H,1,3-5,10-13,20,23-25H2
InChIKeyDSJDTZRJNSJKPP-UHFFFAOYSA-N
MW544.77 g/mol
LogP6.37
Rot. Bonds13

About N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine

N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine (PubChem CID 163299434) has the molecular formula C32H40N4O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
PubChem CID163299434
Molecular FormulaC32H40N4O2S
Molecular Weight544.77 g/mol
Exact Mass544.29
IUPAC NameN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine
SMILESO=S(=O)(c1ccccc1)n1cc(CN(CCCCCNC2CCCCC2)Cc2ccncc2)c2ccccc21
InChIInChI=1S/C32H40N4O2S/c37-39(38,30-14-6-2-7-15-30)36-26-28(31-16-8-9-17-32(31)36)25-35(24-27-18-21-33-22-19-27)23-11-3-10-20-34-29-12-4-1-5-13-29/h2,6-9,14-19,21-22,26,29,34H,1,3-5,10-13,20,23-25H2
InChIKeyDSJDTZRJNSJKPP-UHFFFAOYSA-N
XLogP6.37
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine?
The IUPAC name of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine (CID 163299434) is N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine.
What is the SMILES notation for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine?
The canonical SMILES for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine is O=S(=O)(c1ccccc1)n1cc(CN(CCCCCNC2CCCCC2)Cc2ccncc2)c2ccccc21.
What is the InChIKey of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine?
The InChIKey is DSJDTZRJNSJKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O2S/c37-39(38,30-14-6-2-7-15-30)36-26-28(31-16-8-9-17-32(31)36)25-35(24-27-18-21-33-22-19-27)23-11-3-10-20-34-29-12-4-1-5-13-29/h2,6-9,14-19,21-22,26,29,34H,1,3-5,10-13,20,23-25H2.
What are the key properties of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine?
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine has a molecular weight of 544.77 g/mol, XLogP of 6.37, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N'-(pyridin-4-ylmethyl)pentane-1,5-diamine is sourced from PubChem (CID 163299434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).