N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide

C19H26N2O3S — CID 70236634

IUPACN-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCOCC1[C@@H]1C=CC(c2cccnc2)=CC1
InChIInChI=1S/C19H26N2O3S/c1-14(2)25(22,23)21-19-9-11-24-13-18(19)16-7-5-15(6-8-16)17-4-3-10-20-12-17/h3-7,10,12,14,16,18-19,21H,8-9,11,13H2,1-2H3/t16-,18?,19+/m1/s1
InChIKeyISIPOTUMCHEMLK-WDOSNPKHSA-N
MW362.50 g/mol
LogP2.77
Rot. Bonds5

About N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide

N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide (PubChem CID 70236634) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide
PubChem CID70236634
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC NameN-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CCOCC1[C@@H]1C=CC(c2cccnc2)=CC1
InChIInChI=1S/C19H26N2O3S/c1-14(2)25(22,23)21-19-9-11-24-13-18(19)16-7-5-15(6-8-16)17-4-3-10-20-12-17/h3-7,10,12,14,16,18-19,21H,8-9,11,13H2,1-2H3/t16-,18?,19+/m1/s1
InChIKeyISIPOTUMCHEMLK-WDOSNPKHSA-N
XLogP2.77
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-((3S,4S)-4-(4-(6-fluoropyridin-3-yl)phenyl)tetrahydrofuran-3-yl)propane-2-sulfonamide
CID 16718565
N-((3S,4S)-4-(4-(5-fluoropyridin-3-yl)phenyl)tetrahydrofuran-3-yl)propane-2-sulfonamide
CID 52947618
N-((3S,4S)-4-(4-(5-fluoropyridin-2-yl)phenyl)tetrahydrofuran-3-yl)propane-2-sulfonamide
CID 52948827
N-hydroxy-N-(4-((4-(2-(4-methylpyridin-3-yl)ethyl)piperidin-1-ylsulfonyl)methyl)tetrahydro-2H-pyran-4-yl)formamide
CID 54582080
N-[[3-(3-fluoro-4-pyridin-3-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propane-2-sulfonamide
CID 72735794
N-hydroxy-N-[4-[[4-[2-(3-methyl-4-pyridinyl)ethyl]piperidin-1-yl]sulfonylmethyl]oxan-4-yl]formamide
CID 146047208
N-(3-methoxypropyl)-1-phenyl-N-(pyridin-2-ylmethyl)methanesulfonamide
CID 665338
N-(pyridin-3-yl(tetrahydro-2H-pyran-4-yl)methyl)-2-(trifluoromethyl)benzenesulfonamide
CID 91629859
N-[(4aS,8R,8aS)-6-(pyridin-4-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]methanesulfonamide
CID 97364534
[(S)-(3-pyridyl)(tetrahydro-4H-pyran-4-yl)methyl](3,3,3-trifluoropropylsulfonyl)amine
CID 100702856
N-[2-[4-(3-methyl-4-pyridinyl)cyclohexyl]ethyl]oxan-4-amine
CID 153032306
N-[2-[4-(4-methyl-3-pyridinyl)cyclohexyl]ethyl]oxan-4-amine
CID 155757720

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide?
The IUPAC name of N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide (CID 70236634) is N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CCOCC1[C@@H]1C=CC(c2cccnc2)=CC1.
What is the InChIKey of N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide?
The InChIKey is ISIPOTUMCHEMLK-WDOSNPKHSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-14(2)25(22,23)21-19-9-11-24-13-18(19)16-7-5-15(6-8-16)17-4-3-10-20-12-17/h3-7,10,12,14,16,18-19,21H,8-9,11,13H2,1-2H3/t16-,18?,19+/m1/s1.
What are the key properties of N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide?
N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide has a molecular weight of 362.50 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3-[(1S)-4-pyridin-3-ylcyclohexa-2,4-dien-1-yl]oxan-4-yl]propane-2-sulfonamide is sourced from PubChem (CID 70236634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).