N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C20H24ClNO4S2 — CID 97001559

IUPACN-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N[C@@H]2CCS(=O)(=O)c3ccc(Cl)cc32)c(C)c1C
InChIInChI=1S/C20H24ClNO4S2/c1-11-12(2)14(4)20(15(5)13(11)3)28(25,26)22-18-8-9-27(23,24)19-7-6-16(21)10-17(18)19/h6-7,10,18,22H,8-9H2,1-5H3/t18-/m1/s1
InChIKeySKDHGYIFZCHEQC-GOSISDBHSA-N
MW442.00 g/mol
LogP4.08
Rot. Bonds3

About N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 97001559) has the molecular formula C20H24ClNO4S2 and a molecular weight of 442.00 g/mol. Its IUPAC name is N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID97001559
Molecular FormulaC20H24ClNO4S2
Molecular Weight442.00 g/mol
Exact Mass441.08
IUPAC NameN-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)N[C@@H]2CCS(=O)(=O)c3ccc(Cl)cc32)c(C)c1C
InChIInChI=1S/C20H24ClNO4S2/c1-11-12(2)14(4)20(15(5)13(11)3)28(25,26)22-18-8-9-27(23,24)19-7-6-16(21)10-17(18)19/h6-7,10,18,22H,8-9H2,1-5H3/t18-/m1/s1
InChIKeySKDHGYIFZCHEQC-GOSISDBHSA-N
XLogP4.08
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 97001559) is N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)N[C@@H]2CCS(=O)(=O)c3ccc(Cl)cc32)c(C)c1C.
What is the InChIKey of N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is SKDHGYIFZCHEQC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24ClNO4S2/c1-11-12(2)14(4)20(15(5)13(11)3)28(25,26)22-18-8-9-27(23,24)19-7-6-16(21)10-17(18)19/h6-7,10,18,22H,8-9H2,1-5H3/t18-/m1/s1.
What are the key properties of N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 442.00 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 97001559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).