1-cyano-N,N-dioctylheptane-1-sulfonamide

C24H48N2O2S — CID 151178952

IUPAC1-cyano-N,N-dioctylheptane-1-sulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)C(C#N)CCCCCC
InChIInChI=1S/C24H48N2O2S/c1-4-7-10-13-15-18-21-26(22-19-16-14-11-8-5-2)29(27,28)24(23-25)20-17-12-9-6-3/h24H,4-22H2,1-3H3
InChIKeyNDWNBKUGYHKHBP-UHFFFAOYSA-N
MW428.73 g/mol
LogP7.20
Rot. Bonds21

About 1-cyano-N,N-dioctylheptane-1-sulfonamide

1-cyano-N,N-dioctylheptane-1-sulfonamide (PubChem CID 151178952) has the molecular formula C24H48N2O2S and a molecular weight of 428.73 g/mol. Its IUPAC name is 1-cyano-N,N-dioctylheptane-1-sulfonamide.

Molecular Properties

Compound Name1-cyano-N,N-dioctylheptane-1-sulfonamide
PubChem CID151178952
Molecular FormulaC24H48N2O2S
Molecular Weight428.73 g/mol
Exact Mass428.34
IUPAC Name1-cyano-N,N-dioctylheptane-1-sulfonamide
SMILESCCCCCCCCN(CCCCCCCC)S(=O)(=O)C(C#N)CCCCCC
InChIInChI=1S/C24H48N2O2S/c1-4-7-10-13-15-18-21-26(22-19-16-14-11-8-5-2)29(27,28)24(23-25)20-17-12-9-6-3/h24H,4-22H2,1-3H3
InChIKeyNDWNBKUGYHKHBP-UHFFFAOYSA-N
XLogP7.20
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.73
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N,N-bis(cyanomethyl)decane-1-sulfonamide
CID 162229198
1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
CID 172854065
1-cyano-N,N-diethylbutane-1-sulfonamide
CID 151396131
N,N-bis(6-cyanohexyl)pentane-1-sulfonamide
CID 161351187
N,N-bis(9-cyanononyl)nonane-1-sulfonamide
CID 161312679
N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide
CID 172815352
N,N-dipentylethanesulfonamide
CID 3453334
N,N,N',N'-tetrahexylmethanedisulfonamide
CID 140586824
2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
dodecane-5-sulfonic acid
CID 87491021

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N,N-dioctylheptane-1-sulfonamide?
The IUPAC name of 1-cyano-N,N-dioctylheptane-1-sulfonamide (CID 151178952) is 1-cyano-N,N-dioctylheptane-1-sulfonamide.
What is the SMILES notation for 1-cyano-N,N-dioctylheptane-1-sulfonamide?
The canonical SMILES for 1-cyano-N,N-dioctylheptane-1-sulfonamide is CCCCCCCCN(CCCCCCCC)S(=O)(=O)C(C#N)CCCCCC.
What is the InChIKey of 1-cyano-N,N-dioctylheptane-1-sulfonamide?
The InChIKey is NDWNBKUGYHKHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N2O2S/c1-4-7-10-13-15-18-21-26(22-19-16-14-11-8-5-2)29(27,28)24(23-25)20-17-12-9-6-3/h24H,4-22H2,1-3H3.
What are the key properties of 1-cyano-N,N-dioctylheptane-1-sulfonamide?
1-cyano-N,N-dioctylheptane-1-sulfonamide has a molecular weight of 428.73 g/mol, XLogP of 7.20, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N,N-dioctylheptane-1-sulfonamide is sourced from PubChem (CID 151178952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).