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

C18H19NO3S2 — CID 9117814

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1cccc(C(=O)N[C@H]2CCSc3ccccc32)c1
InChIInChI=1S/C18H19NO3S2/c1-24(21,22)12-13-5-4-6-14(11-13)18(20)19-16-9-10-23-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyIJVLTINQOUGXOM-INIZCTEOSA-N
MW361.49 g/mol
LogP3.20
Rot. Bonds4

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

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide (PubChem CID 9117814) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
PubChem CID9117814
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
SMILESCS(=O)(=O)Cc1cccc(C(=O)N[C@H]2CCSc3ccccc32)c1
InChIInChI=1S/C18H19NO3S2/c1-24(21,22)12-13-5-4-6-14(11-13)18(20)19-16-9-10-23-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyIJVLTINQOUGXOM-INIZCTEOSA-N
XLogP3.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(ethylsulfamoyl)benzamide
CID 26006999
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(imidazol-1-ylmethyl)benzamide
CID 122157429
1-[(3-acetylphenyl)methyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 126841053
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-methylsulfonylbenzamide
CID 8894216
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 7678519
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825843
3-(methylsulfonylmethyl)-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
CID 43066743
4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 41041121

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide (CID 9117814) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide is CS(=O)(=O)Cc1cccc(C(=O)N[C@H]2CCSc3ccccc32)c1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide?
The InChIKey is IJVLTINQOUGXOM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-24(21,22)12-13-5-4-6-14(11-13)18(20)19-16-9-10-23-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide has a molecular weight of 361.49 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 9117814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).