N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

C21H23FN2O4S2 — CID 41258859

IUPACN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H23FN2O4S2/c1-28-18-6-4-14(12-20(18)30(26,27)24-9-2-3-10-24)21(25)23-17-8-11-29-19-7-5-15(22)13-16(17)19/h4-7,12-13,17H,2-3,8-11H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyVOYLXHHMIHWZCA-QGZVFWFLSA-N
MW450.56 g/mol
LogP3.59
Rot. Bonds5

About N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 41258859) has the molecular formula C21H23FN2O4S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID41258859
Molecular FormulaC21H23FN2O4S2
Molecular Weight450.56 g/mol
Exact Mass450.11
IUPAC NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H23FN2O4S2/c1-28-18-6-4-14(12-20(18)30(26,27)24-9-2-3-10-24)21(25)23-17-8-11-29-19-7-5-15(22)13-16(17)19/h4-7,12-13,17H,2-3,8-11H2,1H3,(H,23,25)/t17-/m1/s1
InChIKeyVOYLXHHMIHWZCA-QGZVFWFLSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121
N-(2,3-dihydro-1H-inden-1-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42924269
4-(difluoromethoxy)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-methoxybenzamide
CID 24509572
3,5-dichloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-methoxybenzamide
CID 24516450
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51247483
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 9327585

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 41258859) is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is VOYLXHHMIHWZCA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23FN2O4S2/c1-28-18-6-4-14(12-20(18)30(26,27)24-9-2-3-10-24)21(25)23-17-8-11-29-19-7-5-15(22)13-16(17)19/h4-7,12-13,17H,2-3,8-11H2,1H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 450.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 41258859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).