N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide

C12H15N3O3S — CID 97166074

IUPACN-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide
SMILESO=S(=O)(NC[C@H]1CCCN1)c1nc2ccccc2o1
InChIInChI=1S/C12H15N3O3S/c16-19(17,14-8-9-4-3-7-13-9)12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6,9,13-14H,3-4,7-8H2/t9-/m1/s1
InChIKeyVXQAGFCHKSHMNR-SECBINFHSA-N
MW281.34 g/mol
LogP0.86
Rot. Bonds4

About N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide

N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide (PubChem CID 97166074) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide
PubChem CID97166074
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide
SMILESO=S(=O)(NC[C@H]1CCCN1)c1nc2ccccc2o1
InChIInChI=1S/C12H15N3O3S/c16-19(17,14-8-9-4-3-7-13-9)12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6,9,13-14H,3-4,7-8H2/t9-/m1/s1
InChIKeyVXQAGFCHKSHMNR-SECBINFHSA-N
XLogP0.86
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(pyrrolidin-2-ylmethyl)-1,3-benzoxazole
CID 61372127
N-(pyrrolidin-2-ylmethyl)pyridine-2-sulfonamide;hydrochloride
CID 66570297
2-(pyrrolidin-2-ylmethoxy)-1,3-benzoxazole;hydrochloride
CID 71636950
N-(pyrrolidin-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 62542530
2-(2-piperidin-2-ylethyl)-1,3-benzoxazole
CID 62217382
2-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-3-sulfonamide
CID 104710228
2-phenyl-N-(pyrrolidin-2-ylmethyl)propane-1-sulfonamide
CID 80686709
2,3-dichloro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974073
2-phenyl-N-(pyrrolidin-2-ylmethyl)ethanesulfonamide;hydrochloride
CID 119974202
N-(piperidin-2-ylmethyl)-N-propan-2-yl-1,3-benzoxazol-2-amine
CID 106641412
2-[4-[[(2R)-pyrrolidin-2-yl]methoxy]phenoxy]-1,3-benzoxazole
CID 68999250
N-(2-methylpropyl)-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 106620694

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide?
The IUPAC name of N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide (CID 97166074) is N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide.
What is the SMILES notation for N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide?
The canonical SMILES for N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide is O=S(=O)(NC[C@H]1CCCN1)c1nc2ccccc2o1.
What is the InChIKey of N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide?
The InChIKey is VXQAGFCHKSHMNR-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-19(17,14-8-9-4-3-7-13-9)12-15-10-5-1-2-6-11(10)18-12/h1-2,5-6,9,13-14H,3-4,7-8H2/t9-/m1/s1.
What are the key properties of N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide?
N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide has a molecular weight of 281.34 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-pyrrolidin-2-yl]methyl]-1,3-benzoxazole-2-sulfonamide is sourced from PubChem (CID 97166074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).