N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide

C16H25BClNO5S — CID 153316994

IUPACN-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1OC
InChIInChI=1S/C16H25BClNO5S/c1-7-8-25(20,21)19-13-10-11(9-12(18)14(13)22-6)17-23-15(2,3)16(4,5)24-17/h9-10,19H,7-8H2,1-6H3
InChIKeyIXKOJYYSUVIHTF-UHFFFAOYSA-N
MW389.71 g/mol
LogP2.80
Rot. Bonds6

About N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide

N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide (PubChem CID 153316994) has the molecular formula C16H25BClNO5S and a molecular weight of 389.71 g/mol. Its IUPAC name is N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
PubChem CID153316994
Molecular FormulaC16H25BClNO5S
Molecular Weight389.71 g/mol
Exact Mass389.12
IUPAC NameN-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1OC
InChIInChI=1S/C16H25BClNO5S/c1-7-8-25(20,21)19-13-10-11(9-12(18)14(13)22-6)17-23-15(2,3)16(4,5)24-17/h9-10,19H,7-8H2,1-6H3
InChIKeyIXKOJYYSUVIHTF-UHFFFAOYSA-N
XLogP2.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide (CID 153316994) is N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1OC.
What is the InChIKey of N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
The InChIKey is IXKOJYYSUVIHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BClNO5S/c1-7-8-25(20,21)19-13-10-11(9-12(18)14(13)22-6)17-23-15(2,3)16(4,5)24-17/h9-10,19H,7-8H2,1-6H3.
What are the key properties of N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide?
N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide has a molecular weight of 389.71 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 153316994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).