1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide

C26H33ClN4O4S — CID 166963560

IUPAC1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide
SMILESCC1CC(C)CN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CCCC4)n3)CC2)C1
InChIInChI=1S/C26H33ClN4O4S/c1-18-14-19(2)17-31(16-18)21-9-8-20(27)15-22(21)35-26(10-11-26)25(32)29-36(33,34)24-7-5-6-23(28-24)30-12-3-4-13-30/h5-9,15,18-19H,3-4,10-14,16-17H2,1-2H3,(H,29,32)
InChIKeyHPWMUUMKMSSNIS-UHFFFAOYSA-N
MW533.09 g/mol
LogP4.23
Rot. Bonds7

About 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide

1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide (PubChem CID 166963560) has the molecular formula C26H33ClN4O4S and a molecular weight of 533.09 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide
PubChem CID166963560
Molecular FormulaC26H33ClN4O4S
Molecular Weight533.09 g/mol
Exact Mass532.19
IUPAC Name1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide
SMILESCC1CC(C)CN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CCCC4)n3)CC2)C1
InChIInChI=1S/C26H33ClN4O4S/c1-18-14-19(2)17-31(16-18)21-9-8-20(27)15-22(21)35-26(10-11-26)25(32)29-36(33,34)24-7-5-6-23(28-24)30-12-3-4-13-30/h5-9,15,18-19H,3-4,10-14,16-17H2,1-2H3,(H,29,32)
InChIKeyHPWMUUMKMSSNIS-UHFFFAOYSA-N
XLogP4.23
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.09
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide (CID 166963560) is 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide is CC1CC(C)CN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CCCC4)n3)CC2)C1.
What is the InChIKey of 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is HPWMUUMKMSSNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4S/c1-18-14-19(2)17-31(16-18)21-9-8-20(27)15-22(21)35-26(10-11-26)25(32)29-36(33,34)24-7-5-6-23(28-24)30-12-3-4-13-30/h5-9,15,18-19H,3-4,10-14,16-17H2,1-2H3,(H,29,32).
What are the key properties of 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide?
1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 533.09 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166963560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).