5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide

C16H24ClN5O4S — CID 10477095

IUPAC5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N[C@H]1CCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C16H24ClN5O4S/c1-11-14(15(17)20(2)18-11)27(25,26)19-12-6-5-9-22(16(12)24)10-13(23)21-7-3-4-8-21/h12,19H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyAAUKEYLXDPEKER-LBPRGKRZSA-N
MW417.92 g/mol
LogP0.27
Rot. Bonds5

About 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide

5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide (PubChem CID 10477095) has the molecular formula C16H24ClN5O4S and a molecular weight of 417.92 g/mol. Its IUPAC name is 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide
PubChem CID10477095
Molecular FormulaC16H24ClN5O4S
Molecular Weight417.92 g/mol
Exact Mass417.12
IUPAC Name5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N[C@H]1CCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C16H24ClN5O4S/c1-11-14(15(17)20(2)18-11)27(25,26)19-12-6-5-9-22(16(12)24)10-13(23)21-7-3-4-8-21/h12,19H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyAAUKEYLXDPEKER-LBPRGKRZSA-N
XLogP0.27
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide?
The IUPAC name of 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide (CID 10477095) is 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide?
The canonical SMILES for 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@H]1CCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide?
The InChIKey is AAUKEYLXDPEKER-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24ClN5O4S/c1-11-14(15(17)20(2)18-11)27(25,26)19-12-6-5-9-22(16(12)24)10-13(23)21-7-3-4-8-21/h12,19H,3-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide?
5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide has a molecular weight of 417.92 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-dimethyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 10477095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).