N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C21H24ClN5O4S — CID 118732393

IUPACN-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)c3c(Cl)cccc3NS(C)(=O)=O)[nH]n2c(=O)c1C
InChIInChI=1S/C21H24ClN5O4S/c1-12-13(2)23-18-11-16(24-27(18)20(12)28)17-9-4-5-10-26(17)21(29)19-14(22)7-6-8-15(19)25-32(3,30)31/h6-8,11,17,24-25H,4-5,9-10H2,1-3H3/t17-/m0/s1
InChIKeyAVZYSANFKQEPLL-KRWDZBQOSA-N
MW477.97 g/mol
LogP3.03
Rot. Bonds4

About N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 118732393) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID118732393
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC NameN-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2cc([C@@H]3CCCCN3C(=O)c3c(Cl)cccc3NS(C)(=O)=O)[nH]n2c(=O)c1C
InChIInChI=1S/C21H24ClN5O4S/c1-12-13(2)23-18-11-16(24-27(18)20(12)28)17-9-4-5-10-26(17)21(29)19-14(22)7-6-8-15(19)25-32(3,30)31/h6-8,11,17,24-25H,4-5,9-10H2,1-3H3/t17-/m0/s1
InChIKeyAVZYSANFKQEPLL-KRWDZBQOSA-N
XLogP3.03
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 118732393) is N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1nc2cc([C@@H]3CCCCN3C(=O)c3c(Cl)cccc3NS(C)(=O)=O)[nH]n2c(=O)c1C.
What is the InChIKey of N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is AVZYSANFKQEPLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24ClN5O4S/c1-12-13(2)23-18-11-16(24-27(18)20(12)28)17-9-4-5-10-26(17)21(29)19-14(22)7-6-8-15(19)25-32(3,30)31/h6-8,11,17,24-25H,4-5,9-10H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 477.97 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 118732393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).