2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole

C12H14N2O3S — CID 110760491

IUPAC2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
SMILESCc1nc2cc(S(=O)(=O)N3CCCC3)ccc2o1
InChIInChI=1S/C12H14N2O3S/c1-9-13-11-8-10(4-5-12(11)17-9)18(15,16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyAPDOENBJULTPKL-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.92
Rot. Bonds2

About 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole

2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole (PubChem CID 110760491) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
PubChem CID110760491
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
SMILESCc1nc2cc(S(=O)(=O)N3CCCC3)ccc2o1
InChIInChI=1S/C12H14N2O3S/c1-9-13-11-8-10(4-5-12(11)17-9)18(15,16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyAPDOENBJULTPKL-UHFFFAOYSA-N
XLogP1.92
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate
CID 110799144
1-[4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl]-1,4-diazepan-1-yl]ethanone
CID 110796415
2-methyl-6-(4-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759784
5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2-methyl-1,3-benzoxazole
CID 110760559
2-methyl-1,3-benzoxazole-5-sulfonamide
CID 43173624
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 40919410
2-methyl-6-(3-methylpiperidin-1-yl)sulfonyl-1,3-benzoxazole
CID 110759837
N,2-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 83537343
1-(4-bromophenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 24612048
N-(3-chloro-4-methylphenyl)-2-methyl-1,3-benzoxazole-5-sulfonamide
CID 110760583
(3R)-1-(benzenesulfonyl)-N-(2-methyl-1,3-benzoxazol-5-yl)piperidine-3-carboxamide
CID 38747759
N-(2-methyl-1,3-benzoxazol-5-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26698015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole?
The IUPAC name of 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole (CID 110760491) is 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole.
What is the SMILES notation for 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole?
The canonical SMILES for 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole is Cc1nc2cc(S(=O)(=O)N3CCCC3)ccc2o1.
What is the InChIKey of 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole?
The InChIKey is APDOENBJULTPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9-13-11-8-10(4-5-12(11)17-9)18(15,16)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole?
2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole has a molecular weight of 266.32 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole is sourced from PubChem (CID 110760491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).