3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

C27H29N3O5S2 — CID 2336693

IUPAC3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESC[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C27H29N3O5S2/c1-20-18-21-8-3-4-11-26(21)30(20)37(34,35)25-10-7-9-22(19-25)27(31)28-23-12-14-24(15-13-23)36(32,33)29-16-5-2-6-17-29/h3-4,7-15,19-20H,2,5-6,16-18H2,1H3,(H,28,31)/t20-/m1/s1
InChIKeyCXTXMOPGADQYNE-HXUWFJFHSA-N
MW539.68 g/mol
LogP4.25
Rot. Bonds6

About 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (PubChem CID 2336693) has the molecular formula C27H29N3O5S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
PubChem CID2336693
Molecular FormulaC27H29N3O5S2
Molecular Weight539.68 g/mol
Exact Mass539.15
IUPAC Name3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESC[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C27H29N3O5S2/c1-20-18-21-8-3-4-11-26(21)30(20)37(34,35)25-10-7-9-22(19-25)27(31)28-23-12-14-24(15-13-23)36(32,33)29-16-5-2-6-17-29/h3-4,7-15,19-20H,2,5-6,16-18H2,1H3,(H,28,31)/t20-/m1/s1
InChIKeyCXTXMOPGADQYNE-HXUWFJFHSA-N
XLogP4.25
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-(4-nitrophenyl)benzamide
CID 75852609
azocan-1-yl-[3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]phenyl]methanone
CID 55332107
3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 25383378
N-[4-(furan-2-ylmethylsulfamoyl)phenyl]-3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzamide
CID 4524829
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 4524824
3-(methylsulfamoyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 100619897
N-[4-(methylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19257416
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]-N-propylbenzamide
CID 109062095
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 4793590
3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-[4-(4-sulfamoylanilino)pyrimidin-2-yl]benzamide
CID 2315639

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (CID 2336693) is 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is CXTXMOPGADQYNE-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N3O5S2/c1-20-18-21-8-3-4-11-26(21)30(20)37(34,35)25-10-7-9-22(19-25)27(31)28-23-12-14-24(15-13-23)36(32,33)29-16-5-2-6-17-29/h3-4,7-15,19-20H,2,5-6,16-18H2,1H3,(H,28,31)/t20-/m1/s1.
What are the key properties of 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 539.68 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 2336693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).