N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide

C16H21N3O3S — CID 100751661

IUPACN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide
SMILESCC(C)n1cnc(S(=O)(=O)NC[C@H]2Cc3ccccc3CO2)c1
InChIInChI=1S/C16H21N3O3S/c1-12(2)19-9-16(17-11-19)23(20,21)18-8-15-7-13-5-3-4-6-14(13)10-22-15/h3-6,9,11-12,15,18H,7-8,10H2,1-2H3/t15-/m1/s1
InChIKeyPNWDRWSAEPYKHJ-OAHLLOKOSA-N
MW335.43 g/mol
LogP1.88
Rot. Bonds5

About N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide

N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide (PubChem CID 100751661) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide
PubChem CID100751661
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide
SMILESCC(C)n1cnc(S(=O)(=O)NC[C@H]2Cc3ccccc3CO2)c1
InChIInChI=1S/C16H21N3O3S/c1-12(2)19-9-16(17-11-19)23(20,21)18-8-15-7-13-5-3-4-6-14(13)10-22-15/h3-6,9,11-12,15,18H,7-8,10H2,1-2H3/t15-/m1/s1
InChIKeyPNWDRWSAEPYKHJ-OAHLLOKOSA-N
XLogP1.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonamide
CID 100751707
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2-ethoxybenzenesulfonamide
CID 100751594
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methoxybenzenesulfonamide
CID 91626541
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)cyclopropanesulfonamide
CID 90635504
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 100751526
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)butane-1-sulfonamide
CID 90635481
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylquinoline-8-sulfonamide
CID 90635489
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-methylphenyl)methanesulfonamide
CID 90635543
N-(2-cyclopentyl-2-hydroxyethyl)-1-propan-2-ylimidazole-4-sulfonamide
CID 109379589
(E)-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-phenylethenesulfonamide
CID 90635494
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(2-fluorophenyl)methanesulfonamide
CID 90635541
5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylimidazole-4-sulfonamide
CID 63978130

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide?
The IUPAC name of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide (CID 100751661) is N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide?
The canonical SMILES for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide is CC(C)n1cnc(S(=O)(=O)NC[C@H]2Cc3ccccc3CO2)c1.
What is the InChIKey of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide?
The InChIKey is PNWDRWSAEPYKHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12(2)19-9-16(17-11-19)23(20,21)18-8-15-7-13-5-3-4-6-14(13)10-22-15/h3-6,9,11-12,15,18H,7-8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide?
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide has a molecular weight of 335.43 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-1-propan-2-ylimidazole-4-sulfonamide is sourced from PubChem (CID 100751661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).