N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide

C28H41NO4S2 — CID 123821201

IUPACN-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide
SMILESCC(C)CCC1(C)CCCCCC(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C28H41NO4S2/c1-24(2)20-23-28(3)21-12-6-7-14-25(15-13-22-28)29(34(30,31)26-16-8-4-9-17-26)35(32,33)27-18-10-5-11-19-27/h4-5,8-11,16-19,24-25H,6-7,12-15,20-23H2,1-3H3
InChIKeyNNTGUYFLTKKNPI-UHFFFAOYSA-N
MW519.77 g/mol
LogP7.01
Rot. Bonds8

About N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide

N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide (PubChem CID 123821201) has the molecular formula C28H41NO4S2 and a molecular weight of 519.77 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide
PubChem CID123821201
Molecular FormulaC28H41NO4S2
Molecular Weight519.77 g/mol
Exact Mass519.25
IUPAC NameN-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide
SMILESCC(C)CCC1(C)CCCCCC(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CCC1
InChIInChI=1S/C28H41NO4S2/c1-24(2)20-23-28(3)21-12-6-7-14-25(15-13-22-28)29(34(30,31)26-16-8-4-9-17-26)35(32,33)27-18-10-5-11-19-27/h4-5,8-11,16-19,24-25H,6-7,12-15,20-23H2,1-3H3
InChIKeyNNTGUYFLTKKNPI-UHFFFAOYSA-N
XLogP7.01
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide?
The IUPAC name of N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide (CID 123821201) is N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide?
The canonical SMILES for N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide is CC(C)CCC1(C)CCCCCC(N(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)CCC1.
What is the InChIKey of N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide?
The InChIKey is NNTGUYFLTKKNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO4S2/c1-24(2)20-23-28(3)21-12-6-7-14-25(15-13-22-28)29(34(30,31)26-16-8-4-9-17-26)35(32,33)27-18-10-5-11-19-27/h4-5,8-11,16-19,24-25H,6-7,12-15,20-23H2,1-3H3.
What are the key properties of N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide?
N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide has a molecular weight of 519.77 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[5-methyl-5-(3-methylbutyl)cyclodecyl]benzenesulfonamide is sourced from PubChem (CID 123821201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).