2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide

C17H19ClN2O4S2 — CID 124742673

IUPAC2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide
SMILESC[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C17H19ClN2O4S2/c1-11(12-4-6-13(7-5-12)25(3)22)20(2)17(21)15-9-8-14(10-16(15)18)26(19,23)24/h4-11H,1-3H3,(H2,19,23,24)/t11-,25-/m1/s1
InChIKeyYEMXTSVNUMEDGD-SSINHNECSA-N
MW414.94 g/mol
LogP2.56
Rot. Bonds5

About 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide

2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide (PubChem CID 124742673) has the molecular formula C17H19ClN2O4S2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide
PubChem CID124742673
Molecular FormulaC17H19ClN2O4S2
Molecular Weight414.94 g/mol
Exact Mass414.05
IUPAC Name2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide
SMILESC[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C17H19ClN2O4S2/c1-11(12-4-6-13(7-5-12)25(3)22)20(2)17(21)15-9-8-14(10-16(15)18)26(19,23)24/h4-11H,1-3H3,(H2,19,23,24)/t11-,25-/m1/s1
InChIKeyYEMXTSVNUMEDGD-SSINHNECSA-N
XLogP2.56
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide?
The IUPAC name of 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide (CID 124742673) is 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide.
What is the SMILES notation for 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide?
The canonical SMILES for 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide is C[C@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1Cl.
What is the InChIKey of 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide?
The InChIKey is YEMXTSVNUMEDGD-SSINHNECSA-N. The full InChI is InChI=1S/C17H19ClN2O4S2/c1-11(12-4-6-13(7-5-12)25(3)22)20(2)17(21)15-9-8-14(10-16(15)18)26(19,23)24/h4-11H,1-3H3,(H2,19,23,24)/t11-,25-/m1/s1.
What are the key properties of 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide?
2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide has a molecular weight of 414.94 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[(1R)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 124742673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).