2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide

C29H34N4O4S — CID 66998053

IUPAC2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)[C@H]3CCCN3)CC2C)c2ccccc12
InChIInChI=1S/C29H34N4O4S/c1-19-8-3-4-9-21(19)28(34)31-25-13-14-27(23-11-6-5-10-22(23)25)38(36,37)32-24-15-17-33(18-20(24)2)29(35)26-12-7-16-30-26/h3-6,8-11,13-14,20,24,26,30,32H,7,12,15-18H2,1-2H3,(H,31,34)/t20?,24?,26-/m1/s1
InChIKeyDONDFPQVQDRWPJ-IREOKEETSA-N
MW534.68 g/mol
LogP3.67
Rot. Bonds6

About 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide

2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide (PubChem CID 66998053) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
PubChem CID66998053
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)[C@H]3CCCN3)CC2C)c2ccccc12
InChIInChI=1S/C29H34N4O4S/c1-19-8-3-4-9-21(19)28(34)31-25-13-14-27(23-11-6-5-10-22(23)25)38(36,37)32-24-15-17-33(18-20(24)2)29(35)26-12-7-16-30-26/h3-6,8-11,13-14,20,24,26,30,32H,7,12,15-18H2,1-2H3,(H,31,34)/t20?,24?,26-/m1/s1
InChIKeyDONDFPQVQDRWPJ-IREOKEETSA-N
XLogP3.67
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.68
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide?
The IUPAC name of 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide (CID 66998053) is 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide?
The canonical SMILES for 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)[C@H]3CCCN3)CC2C)c2ccccc12.
What is the InChIKey of 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide?
The InChIKey is DONDFPQVQDRWPJ-IREOKEETSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-19-8-3-4-9-21(19)28(34)31-25-13-14-27(23-11-6-5-10-22(23)25)38(36,37)32-24-15-17-33(18-20(24)2)29(35)26-12-7-16-30-26/h3-6,8-11,13-14,20,24,26,30,32H,7,12,15-18H2,1-2H3,(H,31,34)/t20?,24?,26-/m1/s1.
What are the key properties of 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide?
2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide has a molecular weight of 534.68 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[3-methyl-1-[(2R)-pyrrolidine-2-carbonyl]piperidin-4-yl]sulfamoyl]naphthalen-1-yl]benzamide is sourced from PubChem (CID 66998053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).