N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide

C14H13ClN2O2S2 — CID 79185686

IUPACN-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H13ClN2O2S2/c1-17(10-12-4-7-14(15)20-12)21(18,19)13-5-2-11(3-6-13)8-9-16/h2-7H,8,10H2,1H3
InChIKeyUNCFBDJLXYUSMC-UHFFFAOYSA-N
MW340.86 g/mol
LogP3.29
Rot. Bonds5

About N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide

N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide (PubChem CID 79185686) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
PubChem CID79185686
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(CC#N)cc1
InChIInChI=1S/C14H13ClN2O2S2/c1-17(10-12-4-7-14(15)20-12)21(18,19)13-5-2-11(3-6-13)8-9-16/h2-7H,8,10H2,1H3
InChIKeyUNCFBDJLXYUSMC-UHFFFAOYSA-N
XLogP3.29
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide
CID 54978657
2-[4-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethoxy]phenyl]acetonitrile
CID 61438180
N-[(5-chlorothiophen-2-yl)methyl]-3,4-difluoro-N-methylbenzenesulfonamide
CID 9302132
4-(cyanomethyl)-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 79185156
4-(cyanomethyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
CID 79184917
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 61125776
4-(cyanomethyl)-N-[3-(dimethylamino)propyl]-N-methylbenzenesulfonamide
CID 79195632
4-(cyanomethyl)-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230211
4-(cyanomethyl)-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 79184931
2-[[4-(cyanomethyl)phenyl]sulfonyl-methylamino]-N,N-dimethylacetamide
CID 79186471
4-(cyanomethyl)-N-(2-cyanopropyl)-N-methylbenzenesulfonamide
CID 79185385
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 31534598

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide (CID 79185686) is N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide is CN(Cc1ccc(Cl)s1)S(=O)(=O)c1ccc(CC#N)cc1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide?
The InChIKey is UNCFBDJLXYUSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-17(10-12-4-7-14(15)20-12)21(18,19)13-5-2-11(3-6-13)8-9-16/h2-7H,8,10H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide?
N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide has a molecular weight of 340.86 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-4-(cyanomethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 79185686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).