1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C19H19BrClN3O5S — CID 156782034

IUPAC1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2Br)CC1
InChIInChI=1S/C19H19BrClN3O5S/c20-14-5-4-12(21)10-15(14)29-19(7-8-19)18(26)23-30(27,28)17-3-1-2-16(22-17)24-9-6-13(25)11-24/h1-5,10,13,25H,6-9,11H2,(H,23,26)/t13-/m0/s1
InChIKeyLOULNVPEIAMIKK-ZDUSSCGKSA-N
MW516.80 g/mol
LogP2.48
Rot. Bonds6

About 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782034) has the molecular formula C19H19BrClN3O5S and a molecular weight of 516.80 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156782034
Molecular FormulaC19H19BrClN3O5S
Molecular Weight516.80 g/mol
Exact Mass514.99
IUPAC Name1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2Br)CC1
InChIInChI=1S/C19H19BrClN3O5S/c20-14-5-4-12(21)10-15(14)29-19(7-8-19)18(26)23-30(27,28)17-3-1-2-16(22-17)24-9-6-13(25)11-24/h1-5,10,13,25H,6-9,11H2,(H,23,26)/t13-/m0/s1
InChIKeyLOULNVPEIAMIKK-ZDUSSCGKSA-N
XLogP2.48
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.80
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-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-(5-chloro-2-spiro[3.3]heptan-2-ylphenoxy)-N-[[6-(3-hydroxypyrrolidin-1-yl)-2-pyridinyl]sulfonyl]cyclopentane-1-carboxamide
CID 175359522
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
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-(5-chloro-2-cyclohexylphenoxy)-N-[[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 166963577
1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
CID 156781879
N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[4-(trifluoromethyl)-2-pyridinyl]phenoxy]cyclopropane-1-carboxamide
CID 154940972

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782034) is 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CC[C@H](O)C2)n1)C1(Oc2cc(Cl)ccc2Br)CC1.
What is the InChIKey of 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is LOULNVPEIAMIKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19BrClN3O5S/c20-14-5-4-12(21)10-15(14)29-19(7-8-19)18(26)23-30(27,28)17-3-1-2-16(22-17)24-9-6-13(25)11-24/h1-5,10,13,25H,6-9,11H2,(H,23,26)/t13-/m0/s1.
What are the key properties of 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 516.80 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenoxy)-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).