N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide

C25H31ClN2O4S — CID 123196023

IUPACN-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide
SMILESCc1cc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cnc1N(C(=O)C(C)(C)C)C1CC1
InChIInChI=1S/C25H31ClN2O4S/c1-17-15-18(16-27-22(17)28(20-7-8-20)23(29)24(2,3)4)25(11-13-32-14-12-25)33(30,31)21-9-5-19(26)6-10-21/h5-6,9-10,15-16,20H,7-8,11-14H2,1-4H3
InChIKeyBZGUQVAFQJRFNN-UHFFFAOYSA-N
MW491.05 g/mol
LogP5.06
Rot. Bonds5

About N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide

N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide (PubChem CID 123196023) has the molecular formula C25H31ClN2O4S and a molecular weight of 491.05 g/mol. Its IUPAC name is N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide
PubChem CID123196023
Molecular FormulaC25H31ClN2O4S
Molecular Weight491.05 g/mol
Exact Mass490.17
IUPAC NameN-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide
SMILESCc1cc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cnc1N(C(=O)C(C)(C)C)C1CC1
InChIInChI=1S/C25H31ClN2O4S/c1-17-15-18(16-27-22(17)28(20-7-8-20)23(29)24(2,3)4)25(11-13-32-14-12-25)33(30,31)21-9-5-19(26)6-10-21/h5-6,9-10,15-16,20H,7-8,11-14H2,1-4H3
InChIKeyBZGUQVAFQJRFNN-UHFFFAOYSA-N
XLogP5.06
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.05
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide (CID 123196023) is N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide is Cc1cc(C2(S(=O)(=O)c3ccc(Cl)cc3)CCOCC2)cnc1N(C(=O)C(C)(C)C)C1CC1.
What is the InChIKey of N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide?
The InChIKey is BZGUQVAFQJRFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4S/c1-17-15-18(16-27-22(17)28(20-7-8-20)23(29)24(2,3)4)25(11-13-32-14-12-25)33(30,31)21-9-5-19(26)6-10-21/h5-6,9-10,15-16,20H,7-8,11-14H2,1-4H3.
What are the key properties of N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide?
N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide has a molecular weight of 491.05 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-chlorophenyl)sulfonyloxan-4-yl]-3-methyl-2-pyridinyl]-N-cyclopropyl-2,2-dimethylpropanamide is sourced from PubChem (CID 123196023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).