1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide

C17H18BrClN4O4S — CID 55913680

IUPAC1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ncccn2)CC1
InChIInChI=1S/C17H18BrClN4O4S/c1-27-15-13(18)9-12(19)10-14(15)28(25,26)23-7-3-11(4-8-23)16(24)22-17-20-5-2-6-21-17/h2,5-6,9-11H,3-4,7-8H2,1H3,(H,20,21,22,24)
InChIKeyUHCZXGBGIQXKQC-UHFFFAOYSA-N
MW489.78 g/mol
LogP2.94
Rot. Bonds5

About 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide

1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide (PubChem CID 55913680) has the molecular formula C17H18BrClN4O4S and a molecular weight of 489.78 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide
PubChem CID55913680
Molecular FormulaC17H18BrClN4O4S
Molecular Weight489.78 g/mol
Exact Mass487.99
IUPAC Name1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ncccn2)CC1
InChIInChI=1S/C17H18BrClN4O4S/c1-27-15-13(18)9-12(19)10-14(15)28(25,26)23-7-3-11(4-8-23)16(24)22-17-20-5-2-6-21-17/h2,5-6,9-11H,3-4,7-8H2,1H3,(H,20,21,22,24)
InChIKeyUHCZXGBGIQXKQC-UHFFFAOYSA-N
XLogP2.94
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.78
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536928
4-[[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]morpholine
CID 55735041
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 2990214
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidin-3-ol
CID 43502998
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazine;hydrochloride
CID 119961646
1-[1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977678
1-(2,5-dichlorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 27228877
ethyl 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 55544338
1-(2,5-dichlorophenyl)sulfonyl-N-(6-methoxy-3-pyridinyl)piperidine-4-carboxamide
CID 26515800
N-(2-bromo-4-fluorophenyl)-1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 55796665
N-(5-chloro-2-methylphenyl)-1-[(2-chloro-3-pyridinyl)sulfonyl]piperidine-4-carboxamide
CID 31079598
2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 51132593

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide (CID 55913680) is 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCC(C(=O)Nc2ncccn2)CC1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide?
The InChIKey is UHCZXGBGIQXKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4O4S/c1-27-15-13(18)9-12(19)10-14(15)28(25,26)23-7-3-11(4-8-23)16(24)22-17-20-5-2-6-21-17/h2,5-6,9-11H,3-4,7-8H2,1H3,(H,20,21,22,24).
What are the key properties of 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide?
1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide has a molecular weight of 489.78 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-N-pyrimidin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 55913680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).