N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide

C23H43N3O2S — CID 172815352

IUPACN,N-bis(7-cyanoheptyl)heptane-1-sulfonamide
SMILESCCCCCCCS(=O)(=O)N(CCCCCCCC#N)CCCCCCCC#N
InChIInChI=1S/C23H43N3O2S/c1-2-3-4-13-18-23-29(27,28)26(21-16-11-7-5-9-14-19-24)22-17-12-8-6-10-15-20-25/h2-18,21-23H2,1H3
InChIKeySSTTUDLLMYBRQZ-UHFFFAOYSA-N
MW425.68 g/mol
LogP6.32
Rot. Bonds21

About N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide

N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide (PubChem CID 172815352) has the molecular formula C23H43N3O2S and a molecular weight of 425.68 g/mol. Its IUPAC name is N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide.

Molecular Properties

Compound NameN,N-bis(7-cyanoheptyl)heptane-1-sulfonamide
PubChem CID172815352
Molecular FormulaC23H43N3O2S
Molecular Weight425.68 g/mol
Exact Mass425.31
IUPAC NameN,N-bis(7-cyanoheptyl)heptane-1-sulfonamide
SMILESCCCCCCCS(=O)(=O)N(CCCCCCCC#N)CCCCCCCC#N
InChIInChI=1S/C23H43N3O2S/c1-2-3-4-13-18-23-29(27,28)26(21-16-11-7-5-9-14-19-24)22-17-12-8-6-10-15-20-25/h2-18,21-23H2,1H3
InChIKeySSTTUDLLMYBRQZ-UHFFFAOYSA-N
XLogP6.32
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis(6-cyanohexyl)pentane-1-sulfonamide
CID 161351187
N,N-bis(9-cyanononyl)nonane-1-sulfonamide
CID 161312679
N,N-dioctyldodecane-1-sulfonamide
CID 15510197
N-ethyl-N-octyloctane-1-sulfonamide
CID 176689597
1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
CID 172854065
N,N-dipentylethanesulfonamide
CID 3453334
2-N,2-N,3-N,3-N-tetrakis(8-cyanooctyl)butane-2,3-disulfonamide
CID 160746486
16-(dihexadecylamino)hexadecanenitrile
CID 139661963
N,N,N',N'-tetrahexylmethanedisulfonamide
CID 140586824
undecanenitrile
CID 16722
octadecanenitrile
CID 12532
N-(10-cyanodecyl)decane-1-sulfonamide
CID 152541431

Frequently Asked Questions

What is the IUPAC name of N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide?
The IUPAC name of N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide (CID 172815352) is N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide.
What is the SMILES notation for N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide?
The canonical SMILES for N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide is CCCCCCCS(=O)(=O)N(CCCCCCCC#N)CCCCCCCC#N.
What is the InChIKey of N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide?
The InChIKey is SSTTUDLLMYBRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O2S/c1-2-3-4-13-18-23-29(27,28)26(21-16-11-7-5-9-14-19-24)22-17-12-8-6-10-15-20-25/h2-18,21-23H2,1H3.
What are the key properties of N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide?
N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide has a molecular weight of 425.68 g/mol, XLogP of 6.32, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide is sourced from PubChem (CID 172815352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).