N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C19H18Cl3N5O4S — CID 130193016

IUPACN-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)c(Cl)c(=O)n2[nH]1
InChIInChI=1S/C19H18Cl3N5O4S/c1-32(30,31)25-12-6-5-10(20)8-11(12)18(28)26-7-3-2-4-14(26)13-9-15-23-17(22)16(21)19(29)27(15)24-13/h5-6,8-9,14,24-25H,2-4,7H2,1H3/t14-/m0/s1
InChIKeyRAHXBAHSHWKARE-AWEZNQCLSA-N
MW518.81 g/mol
LogP3.72
Rot. Bonds4

About N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 130193016) has the molecular formula C19H18Cl3N5O4S and a molecular weight of 518.81 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID130193016
Molecular FormulaC19H18Cl3N5O4S
Molecular Weight518.81 g/mol
Exact Mass517.01
IUPAC NameN-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)c(Cl)c(=O)n2[nH]1
InChIInChI=1S/C19H18Cl3N5O4S/c1-32(30,31)25-12-6-5-10(20)8-11(12)18(28)26-7-3-2-4-14(26)13-9-15-23-17(22)16(21)19(29)27(15)24-13/h5-6,8-9,14,24-25H,2-4,7H2,1H3/t14-/m0/s1
InChIKeyRAHXBAHSHWKARE-AWEZNQCLSA-N
XLogP3.72
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 130193016) is N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)c(Cl)c(=O)n2[nH]1.
What is the InChIKey of N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is RAHXBAHSHWKARE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18Cl3N5O4S/c1-32(30,31)25-12-6-5-10(20)8-11(12)18(28)26-7-3-2-4-14(26)13-9-15-23-17(22)16(21)19(29)27(15)24-13/h5-6,8-9,14,24-25H,2-4,7H2,1H3/t14-/m0/s1.
What are the key properties of N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 518.81 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2S)-2-(5,6-dichloro-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 130193016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).