N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine

C33H41FN4O2S — CID 163299264

IUPACN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
SMILESCCN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C33H41FN4O2S/c1-2-37(29-15-5-3-6-16-29)23-12-11-22-36(24-27-14-13-21-35-33(27)34)25-28-26-38(32-20-10-9-19-31(28)32)41(39,40)30-17-7-4-8-18-30/h4,7-10,13-14,17-21,26,29H,2-3,5-6,11-12,15-16,22-25H2,1H3
InChIKeyUONYJLMCWYQQEV-UHFFFAOYSA-N
MW576.78 g/mol
LogP6.85
Rot. Bonds13

About N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine

N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine (PubChem CID 163299264) has the molecular formula C33H41FN4O2S and a molecular weight of 576.78 g/mol. Its IUPAC name is N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
PubChem CID163299264
Molecular FormulaC33H41FN4O2S
Molecular Weight576.78 g/mol
Exact Mass576.29
IUPAC NameN'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
SMILESCCN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C1CCCCC1
InChIInChI=1S/C33H41FN4O2S/c1-2-37(29-15-5-3-6-16-29)23-12-11-22-36(24-27-14-13-21-35-33(27)34)25-28-26-38(32-20-10-9-19-31(28)32)41(39,40)30-17-7-4-8-18-30/h4,7-10,13-14,17-21,26,29H,2-3,5-6,11-12,15-16,22-25H2,1H3
InChIKeyUONYJLMCWYQQEV-UHFFFAOYSA-N
XLogP6.85
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.78
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine?
The IUPAC name of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine (CID 163299264) is N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine?
The canonical SMILES for N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine is CCN(CCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C1CCCCC1.
What is the InChIKey of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine?
The InChIKey is UONYJLMCWYQQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O2S/c1-2-37(29-15-5-3-6-16-29)23-12-11-22-36(24-27-14-13-21-35-33(27)34)25-28-26-38(32-20-10-9-19-31(28)32)41(39,40)30-17-7-4-8-18-30/h4,7-10,13-14,17-21,26,29H,2-3,5-6,11-12,15-16,22-25H2,1H3.
What are the key properties of N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine?
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine has a molecular weight of 576.78 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 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-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine is sourced from PubChem (CID 163299264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).