4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide

C15H17ClN4O3S2 — CID 18455080

IUPAC4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide
SMILESO=C1NCCCCC1N(Cc1csnn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O3S2/c16-11-4-6-13(7-5-11)25(22,23)20(9-12-10-24-19-18-12)14-3-1-2-8-17-15(14)21/h4-7,10,14H,1-3,8-9H2,(H,17,21)
InChIKeyJVPMLEYHDHOIMN-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.05
Rot. Bonds5

About 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide

4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide (PubChem CID 18455080) has the molecular formula C15H17ClN4O3S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide
PubChem CID18455080
Molecular FormulaC15H17ClN4O3S2
Molecular Weight400.91 g/mol
Exact Mass400.04
IUPAC Name4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide
SMILESO=C1NCCCCC1N(Cc1csnn1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4O3S2/c16-11-4-6-13(7-5-11)25(22,23)20(9-12-10-24-19-18-12)14-3-1-2-8-17-15(14)21/h4-7,10,14H,1-3,8-9H2,(H,17,21)
InChIKeyJVPMLEYHDHOIMN-UHFFFAOYSA-N
XLogP2.05
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455162
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
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-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196908
4-chloro-N-[(3-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455134
4-chloro-N-[(2-cyanophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455066
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-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide (CID 18455080) is 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide is O=C1NCCCCC1N(Cc1csnn1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is JVPMLEYHDHOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3S2/c16-11-4-6-13(7-5-11)25(22,23)20(9-12-10-24-19-18-12)14-3-1-2-8-17-15(14)21/h4-7,10,14H,1-3,8-9H2,(H,17,21).
What are the key properties of 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide?
4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 400.91 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-oxoazepan-3-yl)-N-(thiadiazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 18455080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).