N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide

C20H21ClN2O5S — CID 18931390

IUPACN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide
SMILESCOc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-27-19-12-20(28-2)17(11-16(19)18(24)5-3-4-10-21)23-29(25,26)15-8-6-14(13-22)7-9-15/h6-9,11-12,23H,3-5,10H2,1-2H3
InChIKeyKBYQVVVXNZAVBI-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.97
Rot. Bonds10

About N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide

N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide (PubChem CID 18931390) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide
PubChem CID18931390
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC NameN-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide
SMILESCOc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C20H21ClN2O5S/c1-27-19-12-20(28-2)17(11-16(19)18(24)5-3-4-10-21)23-29(25,26)15-8-6-14(13-22)7-9-15/h6-9,11-12,23H,3-5,10H2,1-2H3
InChIKeyKBYQVVVXNZAVBI-UHFFFAOYSA-N
XLogP3.97
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 18931280
4-cyano-N-[5-[5-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl)pentanoyl]-2,4-dimethoxyphenyl]benzenesulfonamide
CID 57202992
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 18931256
N'-(4-cyanophenyl)sulfonyl-3,4-dimethoxybenzohydrazide
CID 8523714
5-chloro-1-(2,4-dimethoxy-5-nitrophenyl)pentan-1-one
CID 18931278
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-(3-chloropropyl)-4-cyanobenzenesulfonamide
CID 43133775
4-cyano-N-(7-methoxy-1,3,4-trimethyl-2-oxoquinolin-6-yl)benzenesulfonamide
CID 118918688
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
4-(7-chloroheptanoyl)benzonitrile
CID 24726786

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide (CID 18931390) is N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide is COc1cc(OC)c(C(=O)CCCCCl)cc1NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide?
The InChIKey is KBYQVVVXNZAVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-27-19-12-20(28-2)17(11-16(19)18(24)5-3-4-10-21)23-29(25,26)15-8-6-14(13-22)7-9-15/h6-9,11-12,23H,3-5,10H2,1-2H3.
What are the key properties of N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide?
N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide has a molecular weight of 436.92 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 18931390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).