N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide

C17H18ClNO4S2 — CID 71850843

IUPACN-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)c3ccc(Cl)cc32)cc1C
InChIInChI=1S/C17H18ClNO4S2/c1-11-3-5-14(9-12(11)2)25(22,23)19-16-7-8-24(20,21)17-6-4-13(18)10-15(16)17/h3-6,9-10,16,19H,7-8H2,1-2H3
InChIKeyNVWLBDNOSJPFKK-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.15
Rot. Bonds3

About N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide

N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide (PubChem CID 71850843) has the molecular formula C17H18ClNO4S2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide
PubChem CID71850843
Molecular FormulaC17H18ClNO4S2
Molecular Weight399.92 g/mol
Exact Mass399.04
IUPAC NameN-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2CCS(=O)(=O)c3ccc(Cl)cc32)cc1C
InChIInChI=1S/C17H18ClNO4S2/c1-11-3-5-14(9-12(11)2)25(22,23)19-16-7-8-24(20,21)17-6-4-13(18)10-15(16)17/h3-6,9-10,16,19H,7-8H2,1-2H3
InChIKeyNVWLBDNOSJPFKK-UHFFFAOYSA-N
XLogP3.15
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide with MolForge

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Related Compounds

N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 97001559
6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538948
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 129393220
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-4-methylbenzenesulfonamide
CID 108783097
N-(5-chloro-2-methylphenyl)-3,4-dimethylbenzenesulfonamide
CID 2697102
3,4-dimethyl-N-[(1R,2R)-2-methylcyclohexyl]benzenesulfonamide
CID 1256393
N-(2-chlorocyclopentyl)-3,4-dimethylbenzenesulfonamide
CID 114189412
3,4-dimethyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)benzenesulfonamide
CID 56731325
N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43761933
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
N-(2-bromocyclohexyl)-3,4-dimethylbenzenesulfonamide
CID 114297346
4-bromo-3-methyl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)benzenesulfonamide
CID 60734219

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide (CID 71850843) is N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2CCS(=O)(=O)c3ccc(Cl)cc32)cc1C.
What is the InChIKey of N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide?
The InChIKey is NVWLBDNOSJPFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S2/c1-11-3-5-14(9-12(11)2)25(22,23)19-16-7-8-24(20,21)17-6-4-13(18)10-15(16)17/h3-6,9-10,16,19H,7-8H2,1-2H3.
What are the key properties of N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide?
N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide has a molecular weight of 399.92 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 71850843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).