4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

C17H18Cl2N2O3S2 — CID 18455162

IUPAC4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18Cl2N2O3S2/c18-12-4-7-14(8-5-12)26(23,24)21(11-13-6-9-16(19)25-13)15-3-1-2-10-20-17(15)22/h4-9,15H,1-3,10-11H2,(H,20,22)
InChIKeySHWUAUPUDPUTCX-UHFFFAOYSA-N
MW433.38 g/mol
LogP3.91
Rot. Bonds5

About 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide

4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 18455162) has the molecular formula C17H18Cl2N2O3S2 and a molecular weight of 433.38 g/mol. Its IUPAC name is 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID18455162
Molecular FormulaC17H18Cl2N2O3S2
Molecular Weight433.38 g/mol
Exact Mass432.01
IUPAC Name4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18Cl2N2O3S2/c18-12-4-7-14(8-5-12)26(23,24)21(11-13-6-9-16(19)25-13)15-3-1-2-10-20-17(15)22/h4-9,15H,1-3,10-11H2,(H,20,22)
InChIKeySHWUAUPUDPUTCX-UHFFFAOYSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196908
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide
CID 18455080
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455066
4-chloro-N-[(3-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455134
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491282

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 18455162) is 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is O=C1NCCCCC1N(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is SHWUAUPUDPUTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O3S2/c18-12-4-7-14(8-5-12)26(23,24)21(11-13-6-9-16(19)25-13)15-3-1-2-10-20-17(15)22/h4-9,15H,1-3,10-11H2,(H,20,22).
What are the key properties of 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide?
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 433.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 18455162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).