N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide

C20H22N2O4S2 — CID 7678519

IUPACN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(N[C@H]1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H22N2O4S2/c23-20(21-18-8-13-27-19-7-2-1-6-17(18)19)15-4-3-5-16(14-15)28(24,25)22-9-11-26-12-10-22/h1-7,14,18H,8-13H2,(H,21,23)/t18-/m0/s1
InChIKeyBXXJHVJUCQMKBB-SFHVURJKSA-N
MW418.54 g/mol
LogP2.67
Rot. Bonds4

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

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 7678519) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
PubChem CID7678519
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC NameN-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide
SMILESO=C(N[C@H]1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H22N2O4S2/c23-20(21-18-8-13-27-19-7-2-1-6-17(18)19)15-4-3-5-16(14-15)28(24,25)22-9-11-26-12-10-22/h1-7,14,18H,8-13H2,(H,21,23)/t18-/m0/s1
InChIKeyBXXJHVJUCQMKBB-SFHVURJKSA-N
XLogP2.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26002414
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 8891035
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(dimethylsulfamoyl)benzamide
CID 7678486
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(ethylsulfamoyl)benzamide
CID 26006999
N-(4-methylcyclohexyl)-3-morpholin-4-ylsulfonylbenzamide
CID 4546258
4-morpholin-4-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450785
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 4171240
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(furan-2-ylmethylsulfamoyl)benzamide
CID 41040754
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40985121
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 40985124

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide (CID 7678519) is N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide is O=C(N[C@H]1CCSc2ccccc21)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is BXXJHVJUCQMKBB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c23-20(21-18-8-13-27-19-7-2-1-6-17(18)19)15-4-3-5-16(14-15)28(24,25)22-9-11-26-12-10-22/h1-7,14,18H,8-13H2,(H,21,23)/t18-/m0/s1.
What are the key properties of N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide?
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 418.54 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 7678519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).