methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate

C17H19N3O5S2 — CID 55804603

IUPACmethyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H19N3O5S2/c1-25-17(22)19-13-6-4-12(5-7-13)18-16(21)15-14(8-11-26-15)27(23,24)20-9-2-3-10-20/h4-8,11H,2-3,9-10H2,1H3,(H,18,21)(H,19,22)
InChIKeyWWZQTUJCMVCCKZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.96
Rot. Bonds5

About methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate

methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate (PubChem CID 55804603) has the molecular formula C17H19N3O5S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
PubChem CID55804603
Molecular FormulaC17H19N3O5S2
Molecular Weight409.49 g/mol
Exact Mass409.08
IUPAC Namemethyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H19N3O5S2/c1-25-17(22)19-13-6-4-12(5-7-13)18-16(21)15-14(8-11-26-15)27(23,24)20-9-2-3-10-20/h4-8,11H,2-3,9-10H2,1H3,(H,18,21)(H,19,22)
InChIKeyWWZQTUJCMVCCKZ-UHFFFAOYSA-N
XLogP2.96
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
N-[4-(dimethylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55523013
N-(6-methoxy-3-pyridinyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46665715
N-[4-(2-amino-2-oxoethyl)phenyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 55614476
N-(4-cyclopentylsulfanylphenyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 37400093
N-(4-ethylphenyl)-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
CID 60593967
N-(2-methyl-1,3-benzoxazol-6-yl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 86923795
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 7917108
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 55714996
methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
CID 24684191
methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
CID 46808049
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 4882272

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate (CID 55804603) is methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate?
The InChIKey is WWZQTUJCMVCCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S2/c1-25-17(22)19-13-6-4-12(5-7-13)18-16(21)15-14(8-11-26-15)27(23,24)20-9-2-3-10-20/h4-8,11H,2-3,9-10H2,1H3,(H,18,21)(H,19,22).
What are the key properties of methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate?
methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate has a molecular weight of 409.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate is sourced from PubChem (CID 55804603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).