N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C17H19BrN2O4S2 — CID 60621527

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1Br
InChIInChI=1S/C17H19BrN2O4S2/c1-24-14-5-4-12(10-13(14)18)11-19-17(21)16-15(6-9-25-16)26(22,23)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,19,21)
InChIKeyZONZSWAENXSCFH-UHFFFAOYSA-N
MW459.39 g/mol
LogP3.23
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 60621527) has the molecular formula C17H19BrN2O4S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID60621527
Molecular FormulaC17H19BrN2O4S2
Molecular Weight459.39 g/mol
Exact Mass458.00
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1Br
InChIInChI=1S/C17H19BrN2O4S2/c1-24-14-5-4-12(10-13(14)18)11-19-17(21)16-15(6-9-25-16)26(22,23)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,19,21)
InChIKeyZONZSWAENXSCFH-UHFFFAOYSA-N
XLogP3.23
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46486195
N-[[4-(2-methylpropoxy)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55897304
5-[[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]methyl]furan-2-carboxylic acid
CID 119246200
4-methoxy-N-[(4-methylphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2694604
N-[3-(dimethylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037246
4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 41261543
N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
3-morpholin-4-ylsulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]thiophene-2-carboxamide
CID 22108462
4-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17492372
N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 120829612
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(3,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 46589963
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-morpholin-4-ylsulfonylthiophene-2-carboxamide
CID 34440417

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 60621527) is N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is COc1ccc(CNC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is ZONZSWAENXSCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S2/c1-24-14-5-4-12(10-13(14)18)11-19-17(21)16-15(6-9-25-16)26(22,23)20-7-2-3-8-20/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,19,21).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 60621527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).