[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate

C18H22N2O4S — CID 2800100

IUPAC[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate
SMILESCCCCCC(=O)ON=C(C)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H22N2O4S/c1-3-4-6-11-18(21)24-19-15(2)16-12-13-20(14-16)25(22,23)17-9-7-5-8-10-17/h5,7-10,12-14H,3-4,6,11H2,1-2H3
InChIKeyKRWPEFQZKLMQNL-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.57
Rot. Bonds8

About [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate

[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate (PubChem CID 2800100) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate.

Molecular Properties

Compound Name[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate
PubChem CID2800100
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate
SMILESCCCCCC(=O)ON=C(C)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H22N2O4S/c1-3-4-6-11-18(21)24-19-15(2)16-12-13-20(14-16)25(22,23)17-9-7-5-8-10-17/h5,7-10,12-14H,3-4,6,11H2,1-2H3
InChIKeyKRWPEFQZKLMQNL-UHFFFAOYSA-N
XLogP3.57
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
CID 13451139
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
CID 14510074
5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid
CID 122705238
[(Z)-1-(1H-pyrrol-3-yl)ethylideneamino] hexanoate
CID 136672589
benzenesulfonyl docosanoate
CID 140514307
[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate
CID 10250414
1-(1-benzylsulfonylpyrrol-3-yl)octan-1-one
CID 141182090
benzenesulfonic acid;sulfo hexanoate
CID 88733757
CID 172802375
CID 172802375
[2-(benzenesulfonyloxy)-2-oxoethyl] decanoate
CID 22164590
[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate
CID 154134609
diphenylsilyl octadecanoate
CID 123727369

Frequently Asked Questions

What is the IUPAC name of [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate?
The IUPAC name of [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate (CID 2800100) is [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate.
What is the SMILES notation for [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate?
The canonical SMILES for [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate is CCCCCC(=O)ON=C(C)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate?
The InChIKey is KRWPEFQZKLMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-3-4-6-11-18(21)24-19-15(2)16-12-13-20(14-16)25(22,23)17-9-7-5-8-10-17/h5,7-10,12-14H,3-4,6,11H2,1-2H3.
What are the key properties of [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate?
[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate has a molecular weight of 362.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate is sourced from PubChem (CID 2800100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).