1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide

C18H21N5O3S — CID 122356741

IUPAC1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide
SMILESCc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C18H21N5O3S/c1-12-17(13(2)20-18(19-12)23-9-5-6-10-23)22-27(24,25)11-15-14-7-3-4-8-16(14)26-21-15/h3-4,7-8,22H,5-6,9-11H2,1-2H3
InChIKeyMODVVOHIJFHKGP-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.78
Rot. Bonds5

About 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide (PubChem CID 122356741) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide
PubChem CID122356741
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide
SMILESCc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C18H21N5O3S/c1-12-17(13(2)20-18(19-12)23-9-5-6-10-23)22-27(24,25)11-15-14-7-3-4-8-16(14)26-21-15/h3-4,7-8,22H,5-6,9-11H2,1-2H3
InChIKeyMODVVOHIJFHKGP-UHFFFAOYSA-N
XLogP2.78
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295064
1-(1,2-benzoxazol-3-yl)-N-(4-methylphenyl)methanesulfonamide
CID 90624521
3-(azepan-1-ylsulfonylmethyl)-1,2-benzoxazole
CID 90624413
1-(1,2-benzoxazol-3-yl)-N-(4-methylpiperazin-1-yl)methanesulfonamide
CID 90624542
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
1-(2,5-difluorophenyl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide
CID 122356720
1-(1,2-benzoxazol-3-yl)-N-butylmethanesulfonamide
CID 90624393
1-(1,2-benzoxazol-3-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)methanesulfonamide
CID 90624530
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
1-(1,2-benzoxazol-3-yl)-N-(3-hydroxyphenyl)methanesulfonamide
CID 90624474
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)naphthalene-2-sulfonamide
CID 122356520
1-(1,2-benzoxazol-3-yl)-N-[2-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenyl]methanesulfonamide
CID 121149492

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide (CID 122356741) is 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide is Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide?
The InChIKey is MODVVOHIJFHKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-12-17(13(2)20-18(19-12)23-9-5-6-10-23)22-27(24,25)11-15-14-7-3-4-8-16(14)26-21-15/h3-4,7-8,22H,5-6,9-11H2,1-2H3.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide has a molecular weight of 387.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide is sourced from PubChem (CID 122356741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).