N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C21H24N2O4S2 — CID 40985121

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H24N2O4S2/c1-27-18-9-8-15(14-20(18)29(25,26)23-11-4-5-12-23)21(24)22-17-10-13-28-19-7-3-2-6-16(17)19/h2-3,6-9,14,17H,4-5,10-13H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyGLNNQISGAKGSCW-QGZVFWFLSA-N
MW432.57 g/mol
LogP3.45
Rot. Bonds5

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 40985121) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID40985121
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H24N2O4S2/c1-27-18-9-8-15(14-20(18)29(25,26)23-11-4-5-12-23)21(24)22-17-10-13-28-19-7-3-2-6-16(17)19/h2-3,6-9,14,17H,4-5,10-13H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyGLNNQISGAKGSCW-QGZVFWFLSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42924269
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 41258859
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 9327585
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 40985124
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxybenzamide
CID 26468849
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
3-(azepan-1-ylsulfonyl)-4-methoxy-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426236
3-(azepan-1-ylsulfonyl)-N-(4-ethylcyclohexyl)-4-methoxybenzamide
CID 112816421
4-chloro-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 41041121
4-methoxy-N'-(4-methylbenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2552270

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 40985121) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)N[C@@H]2CCSc3ccccc32)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is GLNNQISGAKGSCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-27-18-9-8-15(14-20(18)29(25,26)23-11-4-5-12-23)21(24)22-17-10-13-28-19-7-3-2-6-16(17)19/h2-3,6-9,14,17H,4-5,10-13H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 432.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 40985121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).