N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide

C22H26ClN3O4S2 — CID 27288409

IUPACN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C22H26ClN3O4S2/c1-25(2)32(28,29)16-4-5-20(26-8-10-30-11-9-26)18(14-16)22(27)24-19-7-12-31-21-6-3-15(23)13-17(19)21/h3-6,13-14,19H,7-12H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyMVNDAJWWQKEIFJ-IBGZPJMESA-N
MW496.05 g/mol
LogP3.39
Rot. Bonds5

About N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide

N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide (PubChem CID 27288409) has the molecular formula C22H26ClN3O4S2 and a molecular weight of 496.05 g/mol. Its IUPAC name is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
PubChem CID27288409
Molecular FormulaC22H26ClN3O4S2
Molecular Weight496.05 g/mol
Exact Mass495.11
IUPAC NameN-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
SMILESCN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)c1
InChIInChI=1S/C22H26ClN3O4S2/c1-25(2)32(28,29)16-4-5-20(26-8-10-30-11-9-26)18(14-16)22(27)24-19-7-12-31-21-6-3-15(23)13-17(19)21/h3-6,13-14,19H,7-12H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyMVNDAJWWQKEIFJ-IBGZPJMESA-N
XLogP3.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(dimethylsulfamoyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-morpholin-4-ylbenzamide
CID 26469062
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylsulfamoyl)-2-piperidin-1-ylbenzamide
CID 39952249
N-[(3S)-1-benzylpyrrolidin-3-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
CID 25328833
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
CID 40938134
N-(2-cyclopentylpyrazol-3-yl)-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
CID 25411559
3-[[(4-fluorobenzoyl)amino]carbamoyl]-N,N-dimethyl-4-morpholin-4-ylbenzenesulfonamide
CID 55333895
N-(3,4-dimethylphenyl)-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
CID 8743757
N-[1-(2,5-difluorophenyl)ethyl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
CID 46588089
2-[[5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoyl]amino]butanoic acid
CID 119223365
5-(dimethylsulfamoyl)-N-[2-(ethylamino)ethyl]-2-morpholin-4-ylbenzamide;hydrochloride
CID 119505395
5-(dimethylsulfamoyl)-N-[[(4R)-1-methyl-3,4-dihydro-2H-quinolin-4-yl]methyl]-2-morpholin-4-ylbenzamide
CID 51966680
N-(2,5-dimethylpyrazol-3-yl)-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide
CID 55669437

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide?
The IUPAC name of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide (CID 27288409) is N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide is CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@H]2CCSc3ccc(Cl)cc32)c1.
What is the InChIKey of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide?
The InChIKey is MVNDAJWWQKEIFJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClN3O4S2/c1-25(2)32(28,29)16-4-5-20(26-8-10-30-11-9-26)18(14-16)22(27)24-19-7-12-31-21-6-3-15(23)13-17(19)21/h3-6,13-14,19H,7-12H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide?
N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide has a molecular weight of 496.05 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzamide is sourced from PubChem (CID 27288409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).