3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide

C35H38N4O5S — CID 151237350

IUPAC3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(CC2CCN(C(=O)c3cc(C)ccc3C)C2)n1
InChIInChI=1S/C35H38N4O5S/c1-23-12-13-24(2)30(18-23)35(41)39-17-16-25(22-39)19-29-10-7-11-33(36-29)37-45(42,43)32-21-27(14-15-31(32)44-5)26-8-6-9-28(20-26)34(40)38(3)4/h6-15,18,20-21,25H,16-17,19,22H2,1-5H3,(H,36,37)
InChIKeyNPOGTFPBHKBPMA-UHFFFAOYSA-N
MW626.78 g/mol
LogP5.58
Rot. Bonds9

About 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide

3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (PubChem CID 151237350) has the molecular formula C35H38N4O5S and a molecular weight of 626.78 g/mol. Its IUPAC name is 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
PubChem CID151237350
Molecular FormulaC35H38N4O5S
Molecular Weight626.78 g/mol
Exact Mass626.26
IUPAC Name3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(CC2CCN(C(=O)c3cc(C)ccc3C)C2)n1
InChIInChI=1S/C35H38N4O5S/c1-23-12-13-24(2)30(18-23)35(41)39-17-16-25(22-39)19-29-10-7-11-33(36-29)37-45(42,43)32-21-27(14-15-31(32)44-5)26-8-6-9-28(20-26)34(40)38(3)4/h6-15,18,20-21,25H,16-17,19,22H2,1-5H3,(H,36,37)
InChIKeyNPOGTFPBHKBPMA-UHFFFAOYSA-N
XLogP5.58
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 150087320
3-[3-[3-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]anilino]sulfanyl-4-methoxyphenyl]-N-methylbenzamide
CID 166697839
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
CID 122610507
3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
3-[3-[(3-ethylphenyl)methylsulfonyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 158055999
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 122610600
N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166635434
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97207529
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 163528634

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (CID 151237350) is 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(CC2CCN(C(=O)c3cc(C)ccc3C)C2)n1.
What is the InChIKey of 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The InChIKey is NPOGTFPBHKBPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O5S/c1-23-12-13-24(2)30(18-23)35(41)39-17-16-25(22-39)19-29-10-7-11-33(36-29)37-45(42,43)32-21-27(14-15-31(32)44-5)26-8-6-9-28(20-26)34(40)38(3)4/h6-15,18,20-21,25H,16-17,19,22H2,1-5H3,(H,36,37).
What are the key properties of 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide has a molecular weight of 626.78 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[[1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 151237350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).