N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide

C16H13ClF3NO4S2 — CID 97011644

IUPACN-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S1(=O)CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF3NO4S2/c17-11-4-5-15-13(9-11)14(6-7-26(15,22)23)21-27(24,25)12-3-1-2-10(8-12)16(18,19)20/h1-5,8-9,14,21H,6-7H2/t14-/m0/s1
InChIKeyCHWLZFUKCAVWFU-AWEZNQCLSA-N
MW439.86 g/mol
LogP3.56
Rot. Bonds3

About N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 97011644) has the molecular formula C16H13ClF3NO4S2 and a molecular weight of 439.86 g/mol. Its IUPAC name is N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID97011644
Molecular FormulaC16H13ClF3NO4S2
Molecular Weight439.86 g/mol
Exact Mass438.99
IUPAC NameN-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S1(=O)CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClF3NO4S2/c17-11-4-5-15-13(9-11)14(6-7-26(15,22)23)21-27(24,25)12-3-1-2-10(8-12)16(18,19)20/h1-5,8-9,14,21H,6-7H2/t14-/m0/s1
InChIKeyCHWLZFUKCAVWFU-AWEZNQCLSA-N
XLogP3.56
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 97011644) is N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide is O=S1(=O)CC[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(Cl)ccc21.
What is the InChIKey of N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CHWLZFUKCAVWFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S2/c17-11-4-5-15-13(9-11)14(6-7-26(15,22)23)21-27(24,25)12-3-1-2-10(8-12)16(18,19)20/h1-5,8-9,14,21H,6-7H2/t14-/m0/s1.
What are the key properties of N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 439.86 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 97011644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).