1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide

C28H34ClN3O5S — CID 175359522

IUPAC1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CCC(O)C2)n1)C1(Oc2cc(Cl)ccc2C2CC3(CCC3)C2)CCCC1
InChIInChI=1S/C28H34ClN3O5S/c29-20-7-8-22(19-16-27(17-19)10-4-11-27)23(15-20)37-28(12-1-2-13-28)26(34)31-38(35,36)25-6-3-5-24(30-25)32-14-9-21(33)18-32/h3,5-8,15,19,21,33H,1-2,4,9-14,16-18H2,(H,31,34)
InChIKeySSKWNNNRZWSEML-UHFFFAOYSA-N
MW560.12 g/mol
LogP4.55
Rot. Bonds7

About 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide

1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide (PubChem CID 175359522) has the molecular formula C28H34ClN3O5S and a molecular weight of 560.12 g/mol. Its IUPAC name is 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide
PubChem CID175359522
Molecular FormulaC28H34ClN3O5S
Molecular Weight560.12 g/mol
Exact Mass559.19
IUPAC Name1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CCC(O)C2)n1)C1(Oc2cc(Cl)ccc2C2CC3(CCC3)C2)CCCC1
InChIInChI=1S/C28H34ClN3O5S/c29-20-7-8-22(19-16-27(17-19)10-4-11-27)23(15-20)37-28(12-1-2-13-28)26(34)31-38(35,36)25-6-3-5-24(30-25)32-14-9-21(33)18-32/h3,5-8,15,19,21,33H,1-2,4,9-14,16-18H2,(H,31,34)
InChIKeySSKWNNNRZWSEML-UHFFFAOYSA-N
XLogP4.55
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.12
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 156781898
1-[2-(7-azaspiro[3.5]nonan-7-yl)-5-chlorophenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide;sulfane
CID 163551124
1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 156782034
1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 156781980
1-[5-chloro-2-(5-oxa-2-azaspiro[3.5]nonan-2-yl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 156782089
1-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 166963577
N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]-1-[5-methyl-2-(2-methylpropoxy)phenoxy]cyclopropane-1-carboxamide
CID 162713329
N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide
CID 154940873
1-[5-chloro-2-(3,5-dimethylpiperidin-1-yl)phenoxy]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)sulfonyl]cyclopropane-1-carboxamide
CID 166963560
1-[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yloxy)-5-methylphenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 156781919
1-(2-cyclohexyl-5-methylphenoxy)-N-[[6-[(2R)-2-methylmorpholin-4-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 162713327
6-[6-[[1-(2-cyclohexyl-5-methylphenoxy)cyclopropanecarbonyl]sulfamoyl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 170170511

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide (CID 175359522) is 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CCC(O)C2)n1)C1(Oc2cc(Cl)ccc2C2CC3(CCC3)C2)CCCC1.
What is the InChIKey of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide?
The InChIKey is SSKWNNNRZWSEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O5S/c29-20-7-8-22(19-16-27(17-19)10-4-11-27)23(15-20)37-28(12-1-2-13-28)26(34)31-38(35,36)25-6-3-5-24(30-25)32-14-9-21(33)18-32/h3,5-8,15,19,21,33H,1-2,4,9-14,16-18H2,(H,31,34).
What are the key properties of 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide?
1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide has a molecular weight of 560.12 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 175359522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).