cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide

C18H15N3O3S — CID 99604975

IUPACcis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2cnccc12)[C@H]1C[C@H]1c1cccnc1
InChIInChI=1S/C18H15N3O3S/c22-18(16-9-15(16)13-4-2-7-19-11-13)21-25(23,24)17-5-1-3-12-10-20-8-6-14(12)17/h1-8,10-11,15-16H,9H2,(H,21,22)/t15-,16-/m0/s1
InChIKeyTYJXGXKQHRWAJT-HOTGVXAUSA-N
MW353.40 g/mol
LogP2.24
Rot. Bonds4

About cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide

cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 99604975) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID99604975
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Namecis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc2cnccc12)[C@H]1C[C@H]1c1cccnc1
InChIInChI=1S/C18H15N3O3S/c22-18(16-9-15(16)13-4-2-7-19-11-13)21-25(23,24)17-5-1-3-12-10-20-8-6-14(12)17/h1-8,10-11,15-16H,9H2,(H,21,22)/t15-,16-/m0/s1
InChIKeyTYJXGXKQHRWAJT-HOTGVXAUSA-N
XLogP2.24
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 99604975) is cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc2cnccc12)[C@H]1C[C@H]1c1cccnc1.
What is the InChIKey of cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is TYJXGXKQHRWAJT-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-18(16-9-15(16)13-4-2-7-19-11-13)21-25(23,24)17-5-1-3-12-10-20-8-6-14(12)17/h1-8,10-11,15-16H,9H2,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 353.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-isoquinolin-5-ylsulfonyl-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 99604975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).