N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide

C22H25ClN4O3S2 — CID 40938134

IUPACN-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CCSc3ccc(Cl)cc31)n2C
InChIInChI=1S/C22H25ClN4O3S2/c1-26(2)32(29,30)15-5-6-19-18(13-15)24-21(27(19)3)8-9-22(28)25-17-10-11-31-20-7-4-14(23)12-16(17)20/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyRHSFRELBMKIAFX-QGZVFWFLSA-N
MW493.05 g/mol
LogP3.76
Rot. Bonds6

About N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide

N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide (PubChem CID 40938134) has the molecular formula C22H25ClN4O3S2 and a molecular weight of 493.05 g/mol. Its IUPAC name is N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
PubChem CID40938134
Molecular FormulaC22H25ClN4O3S2
Molecular Weight493.05 g/mol
Exact Mass492.11
IUPAC NameN-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CCSc3ccc(Cl)cc31)n2C
InChIInChI=1S/C22H25ClN4O3S2/c1-26(2)32(29,30)15-5-6-19-18(13-15)24-21(27(19)3)8-9-22(28)25-17-10-11-31-20-7-4-14(23)12-16(17)20/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,28)/t17-/m1/s1
InChIKeyRHSFRELBMKIAFX-QGZVFWFLSA-N
XLogP3.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The IUPAC name of N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide (CID 40938134) is N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The canonical SMILES for N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide is CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CCSc3ccc(Cl)cc31)n2C.
What is the InChIKey of N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
The InChIKey is RHSFRELBMKIAFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClN4O3S2/c1-26(2)32(29,30)15-5-6-19-18(13-15)24-21(27(19)3)8-9-22(28)25-17-10-11-31-20-7-4-14(23)12-16(17)20/h4-7,12-13,17H,8-11H2,1-3H3,(H,25,28)/t17-/m1/s1.
What are the key properties of N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide?
N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide has a molecular weight of 493.05 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-chloro-3,4-dihydro-2H-thiochromen-4-yl]-3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanamide is sourced from PubChem (CID 40938134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).