3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione

C17H21NO5S — CID 23051912

IUPAC3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(NCCCS(=O)(=O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C17H21NO5S/c1-2-3-11-23-17-14(15(19)16(17)20)18-10-7-12-24(21,22)13-8-5-4-6-9-13/h4-6,8-9,18H,2-3,7,10-12H2,1H3
InChIKeyYWJNJCYEGUSUCK-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.74
Rot. Bonds10

About 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione

3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione (PubChem CID 23051912) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione
PubChem CID23051912
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(NCCCS(=O)(=O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C17H21NO5S/c1-2-3-11-23-17-14(15(19)16(17)20)18-10-7-12-24(21,22)13-8-5-4-6-9-13/h4-6,8-9,18H,2-3,7,10-12H2,1H3
InChIKeyYWJNJCYEGUSUCK-UHFFFAOYSA-N
XLogP1.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzenesulfonyl)ethyl]-4-butoxybenzamide
CID 55735839
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
5-butoxy-4-(butylamino)benzo[e]isoindole-1,3-dione
CID 21401296
2-(benzenesulfonyl)-N-methylethanamine;hydrochloride
CID 155973548
2-[3-(benzenesulfonyl)propylamino]naphthalene-1,4-dione
CID 124928576
2-(benzenesulfonyl)ethyl 2-pentyloctanoate
CID 166789192
5-(benzenesulfonyl)-N-propylpentan-2-amine
CID 62916866
N-butyl-4-propylsulfonylaniline
CID 43453437
1-hexylsulfonyl-4-phenylbenzene
CID 69120078
2-(benzenesulfonyl)-N-(2-butoxyethyl)acetamide
CID 87023768
N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine
CID 133360299
[(9S)-9-methyltridecyl]sulfonylbenzene
CID 11110546

Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione (CID 23051912) is 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione is CCCCOc1c(NCCCS(=O)(=O)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione?
The InChIKey is YWJNJCYEGUSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-2-3-11-23-17-14(15(19)16(17)20)18-10-7-12-24(21,22)13-8-5-4-6-9-13/h4-6,8-9,18H,2-3,7,10-12H2,1H3.
What are the key properties of 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione?
3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione has a molecular weight of 351.42 g/mol, XLogP of 1.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)propylamino]-4-butoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23051912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).