N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

C20H23BrN2O3S2 — CID 55974210

IUPACN-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCC1)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23BrN2O3S2/c21-16-6-3-5-15(13-16)20(8-4-9-20)14-22-19(24)18-17(7-12-27-18)28(25,26)23-10-1-2-11-23/h3,5-7,12-13H,1-2,4,8-11,14H2,(H,22,24)
InChIKeyOJXVBEXSKLKNRD-UHFFFAOYSA-N
MW483.45 g/mol
LogP4.15
Rot. Bonds6

About N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (PubChem CID 55974210) has the molecular formula C20H23BrN2O3S2 and a molecular weight of 483.45 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
PubChem CID55974210
Molecular FormulaC20H23BrN2O3S2
Molecular Weight483.45 g/mol
Exact Mass482.03
IUPAC NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
SMILESO=C(NCC1(c2cccc(Br)c2)CCC1)c1sccc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C20H23BrN2O3S2/c21-16-6-3-5-15(13-16)20(8-4-9-20)14-22-19(24)18-17(7-12-27-18)28(25,26)23-10-1-2-11-23/h3,5-7,12-13H,1-2,4,8-11,14H2,(H,22,24)
InChIKeyOJXVBEXSKLKNRD-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 60551800
N-(1-adamantylmethyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 38028874
N-[2-(2-methylpropanoylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 32626260
3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 24633424
N-[3-(dimethylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037246
N-[2-(cyclohexanecarbonylamino)ethyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55805610
N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 120829612
N-[(3-bromo-4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 60621527
N-(3-butoxypropyl)-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 51338664
N-[4-(4-ethylpiperazin-1-yl)butyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 78871188
3-piperidin-1-ylsulfonyl-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]thiophene-2-carboxamide
CID 24566502

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide (CID 55974210) is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is O=C(NCC1(c2cccc(Br)c2)CCC1)c1sccc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
The InChIKey is OJXVBEXSKLKNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S2/c21-16-6-3-5-15(13-16)20(8-4-9-20)14-22-19(24)18-17(7-12-27-18)28(25,26)23-10-1-2-11-23/h3,5-7,12-13H,1-2,4,8-11,14H2,(H,22,24).
What are the key properties of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide?
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide has a molecular weight of 483.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 55974210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).