N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide

C13H16N2O4S — CID 161134839

IUPACN-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESO=C(NS(=O)(=O)CC1(O)CC1)C1NCc2ccccc21
InChIInChI=1S/C13H16N2O4S/c16-12(15-20(18,19)8-13(17)5-6-13)11-10-4-2-1-3-9(10)7-14-11/h1-4,11,14,17H,5-8H2,(H,15,16)
InChIKeyYVPBVRBSSZYVPS-UHFFFAOYSA-N
MW296.35 g/mol
LogP-0.20
Rot. Bonds4

About N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide

N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide (PubChem CID 161134839) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide
PubChem CID161134839
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC NameN-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESO=C(NS(=O)(=O)CC1(O)CC1)C1NCc2ccccc21
InChIInChI=1S/C13H16N2O4S/c16-12(15-20(18,19)8-13(17)5-6-13)11-10-4-2-1-3-9(10)7-14-11/h1-4,11,14,17H,5-8H2,(H,15,16)
InChIKeyYVPBVRBSSZYVPS-UHFFFAOYSA-N
XLogP-0.20
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-prop-2-enyl-2,3-dihydro-1H-isoindole-1-carboxamide
CID 57440520
N-(2,6-difluorophenyl)-2,3-dihydro-1H-isoindole-1-carboxamide
CID 131736757
1-(2,3-dihydro-1H-isoindol-1-yl)-2-methylpropan-1-one
CID 166510836
1-(2,3-dihydro-1H-isoindol-1-yl)-2-phenylethanone
CID 90758928
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 65106578
N-cyclopropylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103308291
1-(2,3-dihydro-1H-isoindol-1-yl)cyclobutan-1-ol
CID 79080572
N-propylsulfonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 103307530
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,3-dihydro-1H-isoindole-1-carboxamide
CID 154037515
2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone
CID 115104650
N-[(1-hydroxycyclopentyl)methyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65262406
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107852864

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The IUPAC name of N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide (CID 161134839) is N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide is O=C(NS(=O)(=O)CC1(O)CC1)C1NCc2ccccc21.
What is the InChIKey of N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
The InChIKey is YVPBVRBSSZYVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-12(15-20(18,19)8-13(17)5-6-13)11-10-4-2-1-3-9(10)7-14-11/h1-4,11,14,17H,5-8H2,(H,15,16).
What are the key properties of N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide?
N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide has a molecular weight of 296.35 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxycyclopropyl)methylsulfonyl]-2,3-dihydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 161134839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).