N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide

C22H29N3O4S — CID 134520678

IUPACN-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(NS(=O)(=O)C3CC3)cc1-2
InChIInChI=1S/C22H29N3O4S/c1-14(2)10-22(3,23)13-29-16-4-7-18-15(8-16)12-28-20-11-24-21(9-19(18)20)25-30(26,27)17-5-6-17/h4,7-9,11,14,17H,5-6,10,12-13,23H2,1-3H3,(H,24,25)/t22-/m0/s1
InChIKeyWAZLQYIIPYBFHS-QFIPXVFZSA-N
MW431.56 g/mol
LogP3.69
Rot. Bonds8

About N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide

N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide (PubChem CID 134520678) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide
PubChem CID134520678
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide
SMILESCC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(NS(=O)(=O)C3CC3)cc1-2
InChIInChI=1S/C22H29N3O4S/c1-14(2)10-22(3,23)13-29-16-4-7-18-15(8-16)12-28-20-11-24-21(9-19(18)20)25-30(26,27)17-5-6-17/h4,7-9,11,14,17H,5-6,10,12-13,23H2,1-3H3,(H,24,25)/t22-/m0/s1
InChIKeyWAZLQYIIPYBFHS-QFIPXVFZSA-N
XLogP3.69
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide?
The IUPAC name of N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide (CID 134520678) is N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide is CC(C)C[C@](C)(N)COc1ccc2c(c1)COc1cnc(NS(=O)(=O)C3CC3)cc1-2.
What is the InChIKey of N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide?
The InChIKey is WAZLQYIIPYBFHS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-14(2)10-22(3,23)13-29-16-4-7-18-15(8-16)12-28-20-11-24-21(9-19(18)20)25-30(26,27)17-5-6-17/h4,7-9,11,14,17H,5-6,10,12-13,23H2,1-3H3,(H,24,25)/t22-/m0/s1.
What are the key properties of N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide?
N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(2S)-2-amino-2,4-dimethylpentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]cyclopropanesulfonamide is sourced from PubChem (CID 134520678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).