4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide

C18H19ClN2O3S2 — CID 41041121

IUPAC4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)N[C@H]2CCSc3ccccc32)ccc1Cl
InChIInChI=1S/C18H19ClN2O3S2/c1-21(2)26(23,24)17-11-12(7-8-14(17)19)18(22)20-15-9-10-25-16-6-4-3-5-13(15)16/h3-8,11,15H,9-10H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyZVPKUKUIBHBLEC-HNNXBMFYSA-N
MW410.95 g/mol
LogP3.56
Rot. Bonds4

About 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide

4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 41041121) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
PubChem CID41041121
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Name4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)N[C@H]2CCSc3ccccc32)ccc1Cl
InChIInChI=1S/C18H19ClN2O3S2/c1-21(2)26(23,24)17-11-12(7-8-14(17)19)18(22)20-15-9-10-25-16-6-4-3-5-13(15)16/h3-8,11,15H,9-10H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyZVPKUKUIBHBLEC-HNNXBMFYSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 9327585
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
3-[(3-chlorophenyl)-methylsulfamoyl]-N-(3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 16559774
4-chloro-3-(dimethylsulfamoyl)-N-(4-methylcyclohexyl)benzamide
CID 43000186
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide
CID 9118142
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121
4-chloro-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylsulfonylbenzamide
CID 18193131
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
CID 9117814
4-chloro-3-(dimethylsulfamoyl)-N-propan-2-ylbenzamide
CID 34234138
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide
CID 8894216

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide (CID 41041121) is 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cc(C(=O)N[C@H]2CCSc3ccccc32)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is ZVPKUKUIBHBLEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-21(2)26(23,24)17-11-12(7-8-14(17)19)18(22)20-15-9-10-25-16-6-4-3-5-13(15)16/h3-8,11,15H,9-10H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide?
4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 410.95 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 41041121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).