3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide

C14H17ClN2O3S — CID 79557016

IUPAC3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C14H17ClN2O3S/c1-9(7-15)8-21(18,19)17-11-4-5-13-12(6-11)16-14(20-13)10-2-3-10/h4-6,9-10,17H,2-3,7-8H2,1H3
InChIKeyYMQNDIYGLCPWBD-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.32
Rot. Bonds6

About 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide

3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide (PubChem CID 79557016) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide
PubChem CID79557016
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)Nc1ccc2oc(C3CC3)nc2c1
InChIInChI=1S/C14H17ClN2O3S/c1-9(7-15)8-21(18,19)17-11-4-5-13-12(6-11)16-14(20-13)10-2-3-10/h4-6,9-10,17H,2-3,7-8H2,1H3
InChIKeyYMQNDIYGLCPWBD-UHFFFAOYSA-N
XLogP3.32
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide (CID 79557016) is 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)Nc1ccc2oc(C3CC3)nc2c1.
What is the InChIKey of 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide?
The InChIKey is YMQNDIYGLCPWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-9(7-15)8-21(18,19)17-11-4-5-13-12(6-11)16-14(20-13)10-2-3-10/h4-6,9-10,17H,2-3,7-8H2,1H3.
What are the key properties of 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide?
3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide has a molecular weight of 328.82 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79557016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).