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

C18H21ClN2O3S3 — CID 67196908

IUPAC4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCSc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H21ClN2O3S3/c1-25-17-10-7-14(26-17)12-21(16-4-2-3-11-20-18(16)22)27(23,24)15-8-5-13(19)6-9-15/h5-10,16H,2-4,11-12H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyHCCISXDYQFXCSM-MRXNPFEDSA-N
MW445.03 g/mol
LogP3.98
Rot. Bonds6

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

4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 67196908) has the molecular formula C18H21ClN2O3S3 and a molecular weight of 445.03 g/mol. Its IUPAC name is 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID67196908
Molecular FormulaC18H21ClN2O3S3
Molecular Weight445.03 g/mol
Exact Mass444.04
IUPAC Name4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESCSc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H21ClN2O3S3/c1-25-17-10-7-14(26-17)12-21(16-4-2-3-11-20-18(16)22)27(23,24)15-8-5-13(19)6-9-15/h5-10,16H,2-4,11-12H2,1H3,(H,20,22)/t16-/m1/s1
InChIKeyHCCISXDYQFXCSM-MRXNPFEDSA-N
XLogP3.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.03
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-chloro-N-[(2,6-difluoro-4-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491282
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-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
4-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 11561265
4-chloro-N-[(3-methylphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455134
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-nonyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 11774708

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 67196908) is 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is CSc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is HCCISXDYQFXCSM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21ClN2O3S3/c1-25-17-10-7-14(26-17)12-21(16-4-2-3-11-20-18(16)22)27(23,24)15-8-5-13(19)6-9-15/h5-10,16H,2-4,11-12H2,1H3,(H,20,22)/t16-/m1/s1.
What are the key properties of 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 445.03 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-methylsulfanylthiophen-2-yl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 67196908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).