4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride

C20H17Cl2NO3S2 — CID 11091685

IUPAC4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride
SMILESO=C(Cl)CCC(Sc1ccc(Cl)cc1)c1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17Cl2NO3S2/c21-15-8-10-16(11-9-15)27-19(12-13-20(22)24)18-7-4-14-23(18)28(25,26)17-5-2-1-3-6-17/h1-11,14,19H,12-13H2
InChIKeyCOKDRNISNVSEQJ-UHFFFAOYSA-N
MW454.40 g/mol
LogP5.76
Rot. Bonds8

About 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride

4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride (PubChem CID 11091685) has the molecular formula C20H17Cl2NO3S2 and a molecular weight of 454.40 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride
PubChem CID11091685
Molecular FormulaC20H17Cl2NO3S2
Molecular Weight454.40 g/mol
Exact Mass453.00
IUPAC Name4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride
SMILESO=C(Cl)CCC(Sc1ccc(Cl)cc1)c1cccn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H17Cl2NO3S2/c21-15-8-10-16(11-9-15)27-19(12-13-20(22)24)18-7-4-14-23(18)28(25,26)17-5-2-1-3-6-17/h1-11,14,19H,12-13H2
InChIKeyCOKDRNISNVSEQJ-UHFFFAOYSA-N
XLogP5.76
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.40
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
CID 10064016
2-(4-chlorophenyl)sulfanyl-2-phenylethanol
CID 16735964
[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 42965497
1-(benzenesulfonyl)pyrrole-2-carboxylic acid
CID 83653929
methyl 1-(4-chlorophenyl)sulfonylpyrrole-2-carboxylate
CID 2741384
4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
CID 4544366
4-(4-chlorophenyl)pentanoyl chloride
CID 15332553
1-(benzenesulfonyl)-7-(4-chlorophenyl)sulfanyl-4-ethyl-6,7-dihydro-5H-indol-4-ol
CID 10456297
1-(benzenesulfonyl)-N-(3,5-dichlorophenyl)pyrrole-2-carboxamide
CID 70983634
4-(4-chlorophenyl)sulfanylpentanoic acid
CID 62213263
1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one
CID 101387780
1-(benzenesulfonyl)-2-(trifluoromethyl)pyrrole
CID 23046295

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride?
The IUPAC name of 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride (CID 11091685) is 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride.
What is the SMILES notation for 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride?
The canonical SMILES for 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride is O=C(Cl)CCC(Sc1ccc(Cl)cc1)c1cccn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride?
The InChIKey is COKDRNISNVSEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO3S2/c21-15-8-10-16(11-9-15)27-19(12-13-20(22)24)18-7-4-14-23(18)28(25,26)17-5-2-1-3-6-17/h1-11,14,19H,12-13H2.
What are the key properties of 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride?
4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride has a molecular weight of 454.40 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)pyrrol-2-yl]-4-(4-chlorophenyl)sulfanylbutanoyl chloride is sourced from PubChem (CID 11091685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).