1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

C18H21BrN2O4S2 — CID 22430545

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C18H21BrN2O4S2/c1-25-15-4-2-13(3-5-15)12-20-18(22)14-8-10-21(11-9-14)27(23,24)17-7-6-16(19)26-17/h2-7,14H,8-12H2,1H3,(H,20,22)
InChIKeyDFPXDCMGBQPHKY-UHFFFAOYSA-N
MW473.41 g/mol
LogP3.24
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 22430545) has the molecular formula C18H21BrN2O4S2 and a molecular weight of 473.41 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID22430545
Molecular FormulaC18H21BrN2O4S2
Molecular Weight473.41 g/mol
Exact Mass472.01
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1
InChIInChI=1S/C18H21BrN2O4S2/c1-25-15-4-2-13(3-5-15)12-20-18(22)14-8-10-21(11-9-14)27(23,24)17-7-6-16(19)26-17/h2-7,14H,8-12H2,1H3,(H,20,22)
InChIKeyDFPXDCMGBQPHKY-UHFFFAOYSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide (CID 22430545) is 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is DFPXDCMGBQPHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S2/c1-25-15-4-2-13(3-5-15)12-20-18(22)14-8-10-21(11-9-14)27(23,24)17-7-6-16(19)26-17/h2-7,14H,8-12H2,1H3,(H,20,22).
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 473.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 22430545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).