2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide

C17H20ClN3O4S — CID 87043559

IUPAC2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)oc1C
InChIInChI=1S/C17H20ClN3O4S/c1-11-12(2)25-16(20-11)10-19-17(22)14-9-13(5-6-15(14)18)26(23,24)21-7-3-4-8-21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,22)
InChIKeyJCPUGPNAIRSDLZ-UHFFFAOYSA-N
MW397.88 g/mol
LogP2.66
Rot. Bonds5

About 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide

2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 87043559) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID87043559
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1nc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)oc1C
InChIInChI=1S/C17H20ClN3O4S/c1-11-12(2)25-16(20-11)10-19-17(22)14-9-13(5-6-15(14)18)26(23,24)21-7-3-4-8-21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,22)
InChIKeyJCPUGPNAIRSDLZ-UHFFFAOYSA-N
XLogP2.66
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 87043422
2-chloro-N-[(5-methylfuran-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 46387394
2-chloro-5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 41311671
5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767784
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92679670
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9304586
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109431990
2-chloro-N-[(4-methylsulfanylphenyl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387438
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
2-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9301375

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide (CID 87043559) is 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide is Cc1nc(CNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)oc1C.
What is the InChIKey of 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is JCPUGPNAIRSDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-11-12(2)25-16(20-11)10-19-17(22)14-9-13(5-6-15(14)18)26(23,24)21-7-3-4-8-21/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,19,22).
What are the key properties of 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide?
2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 397.88 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 87043559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).