4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide

C12H22N2O2S — CID 152780338

IUPAC4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide
SMILESCCCNC1(CCC)C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C12H22N2O2S/c1-3-7-12(14-10-4-2)8-5-11(6-9-12)17(13,15)16/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H2,13,15,16)
InChIKeyNTXBIOSPILDJBK-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.66
Rot. Bonds6

About 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide

4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide (PubChem CID 152780338) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide.

Molecular Properties

Compound Name4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide
PubChem CID152780338
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide
SMILESCCCNC1(CCC)C=CC(S(N)(=O)=O)=CC1
InChIInChI=1S/C12H22N2O2S/c1-3-7-12(14-10-4-2)8-5-11(6-9-12)17(13,15)16/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H2,13,15,16)
InChIKeyNTXBIOSPILDJBK-UHFFFAOYSA-N
XLogP1.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Azaspiro[3.5]nona-5,7-diene-7-sulfonamide
CID 68318012
2,6-Dimethyl-6-(pentylamino)cyclohexa-2,4-diene-1-sulfonyl chloride
CID 88449884
(3E,6S)-6-methyl-8-(methylamino)octa-1,3-diene-3-sulfonamide
CID 89073975
1,2,3,4,4a,8a-Hexahydroquinoline-8-sulfonamide
CID 91450875
5-(Ethylamino)-7-methyl-4-propan-2-ylideneoct-2-ene-2-sulfonamide
CID 123754740
4-Amino-4-propylcyclohexa-1,5-diene-1-sulfonamide
CID 154255539
(4S)-N,4-diethyl-N-[2-(propylamino)ethyl]cyclohexa-1,5-diene-1-sulfonamide
CID 163862920
N-[(3-cyclohexa-2,4-dien-1-yl-1-methyl-2,2-dioxo-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]ethanamine
CID 164004216
4-Butyl-4-(butylamino)cyclohexa-1,5-diene-1-sulfonamide
CID 164165792
(3E,5Z)-2-[(2S)-piperidin-2-yl]hepta-1,3,5-triene-4-sulfonamide
CID 167033104
N-[1-(cyclohex-3-en-1-ylmethylamino)-2-methylpropan-2-yl]methanesulfonamide
CID 55258459
N-(cyclohex-3-en-1-ylmethyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 61950597

Frequently Asked Questions

What is the IUPAC name of 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide?
The IUPAC name of 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide (CID 152780338) is 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide.
What is the SMILES notation for 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide?
The canonical SMILES for 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide is CCCNC1(CCC)C=CC(S(N)(=O)=O)=CC1.
What is the InChIKey of 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide?
The InChIKey is NTXBIOSPILDJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-3-7-12(14-10-4-2)8-5-11(6-9-12)17(13,15)16/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H2,13,15,16).
What are the key properties of 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide?
4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide has a molecular weight of 258.39 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-4-(propylamino)cyclohexa-1,5-diene-1-sulfonamide is sourced from PubChem (CID 152780338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).