3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide

C35H38N4O6S — CID 150087320

IUPAC3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(O[C@H]2CCN(C(=O)c3ccccc3N(C)C)C2)c1
InChIInChI=1S/C35H38N4O6S/c1-37(2)31-15-7-6-14-30(31)35(41)39-19-18-29(23-39)45-28-13-9-12-27(22-28)36-46(42,43)33-21-25(16-17-32(33)44-5)24-10-8-11-26(20-24)34(40)38(3)4/h6-17,20-22,29,36H,18-19,23H2,1-5H3/t29-/m0/s1
InChIKeyDSMRQVXYODOPNZ-LJAQVGFWSA-N
MW642.78 g/mol
LogP5.22
Rot. Bonds10

About 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide

3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (PubChem CID 150087320) has the molecular formula C35H38N4O6S and a molecular weight of 642.78 g/mol. Its IUPAC name is 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
PubChem CID150087320
Molecular FormulaC35H38N4O6S
Molecular Weight642.78 g/mol
Exact Mass642.25
IUPAC Name3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(O[C@H]2CCN(C(=O)c3ccccc3N(C)C)C2)c1
InChIInChI=1S/C35H38N4O6S/c1-37(2)31-15-7-6-14-30(31)35(41)39-19-18-29(23-39)45-28-13-9-12-27(22-28)36-46(42,43)33-21-25(16-17-32(33)44-5)24-10-8-11-26(20-24)34(40)38(3)4/h6-17,20-22,29,36H,18-19,23H2,1-5H3/t29-/m0/s1
InChIKeyDSMRQVXYODOPNZ-LJAQVGFWSA-N
XLogP5.22
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide (CID 150087320) is 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(O[C@H]2CCN(C(=O)c3ccccc3N(C)C)C2)c1.
What is the InChIKey of 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
The InChIKey is DSMRQVXYODOPNZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H38N4O6S/c1-37(2)31-15-7-6-14-30(31)35(41)39-19-18-29(23-39)45-28-13-9-12-27(22-28)36-46(42,43)33-21-25(16-17-32(33)44-5)24-10-8-11-26(20-24)34(40)38(3)4/h6-17,20-22,29,36H,18-19,23H2,1-5H3/t29-/m0/s1.
What are the key properties of 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide?
3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide has a molecular weight of 642.78 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 150087320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).