1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide

C19H35NO2S — CID 156694339

IUPAC1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCCCCCCCCCC1(S(N)(=O)=O)C=CC(C)=CC1
InChIInChI=1S/C19H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-15-19(23(20,21)22)16-13-18(2)14-17-19/h13-14,16H,3-12,15,17H2,1-2H3,(H2,20,21,22)
InChIKeyYWFYHDTUJGEOPP-UHFFFAOYSA-N
MW341.56 g/mol
LogP5.23
Rot. Bonds12

About 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide

1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide (PubChem CID 156694339) has the molecular formula C19H35NO2S and a molecular weight of 341.56 g/mol. Its IUPAC name is 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

Compound Name1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide
PubChem CID156694339
Molecular FormulaC19H35NO2S
Molecular Weight341.56 g/mol
Exact Mass341.24
IUPAC Name1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide
SMILESCCCCCCCCCCCCC1(S(N)(=O)=O)C=CC(C)=CC1
InChIInChI=1S/C19H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-15-19(23(20,21)22)16-13-18(2)14-17-19/h13-14,16H,3-12,15,17H2,1-2H3,(H2,20,21,22)
InChIKeyYWFYHDTUJGEOPP-UHFFFAOYSA-N
XLogP5.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihexylcyclohexa-2,4-diene-1-sulfonic acid
CID 139979030
4,6,6-trimethyl-1-pentylcyclohexa-2,4-diene-1-sulfonic acid
CID 88645264
1-methyl-4-(1-octylcyclopropyl)sulfonylbenzene
CID 10448022
5-butyl-6-(6-butyl-3,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-2,5-dimethylcyclohexa-1,3-diene
CID 20501207
hexane;sulfamide
CID 87750585
1-nonylcyclohex-2-en-1-amine
CID 57359777
5,5-dioctylcyclohex-2-ene-1,4-dione
CID 70495824
(4S)-4-hexadecyl-4-hydroxycyclopent-2-en-1-one
CID 101350451
1-decylcyclopropan-1-amine
CID 66023987
1-hexyl-4-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150777608
4-methyl-1,6-dioctadecylcyclohexa-2,4-dien-1-ol
CID 172729021
ethyl 4-methyl-4-pentylcyclohexene-1-carboxylate
CID 70882301

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide?
The IUPAC name of 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide (CID 156694339) is 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide.
What is the SMILES notation for 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide?
The canonical SMILES for 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide is CCCCCCCCCCCCC1(S(N)(=O)=O)C=CC(C)=CC1.
What is the InChIKey of 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide?
The InChIKey is YWFYHDTUJGEOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-15-19(23(20,21)22)16-13-18(2)14-17-19/h13-14,16H,3-12,15,17H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide?
1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 341.56 g/mol, XLogP of 5.23, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-methylcyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 156694339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).