N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide

C14H16ClNO4S — CID 63247049

IUPACN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)Nc1cc(C#CCO)ccc1Cl
InChIInChI=1S/C14H16ClNO4S/c15-13-6-5-11(3-1-7-17)9-14(13)16-21(18,19)10-12-4-2-8-20-12/h5-6,9,12,16-17H,2,4,7-8,10H2
InChIKeyKVUZCUWYAHOUFH-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.60
Rot. Bonds4

About N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide (PubChem CID 63247049) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
PubChem CID63247049
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
SMILESO=S(=O)(CC1CCCO1)Nc1cc(C#CCO)ccc1Cl
InChIInChI=1S/C14H16ClNO4S/c15-13-6-5-11(3-1-7-17)9-14(13)16-21(18,19)10-12-4-2-8-20-12/h5-6,9,12,16-17H,2,4,7-8,10H2
InChIKeyKVUZCUWYAHOUFH-UHFFFAOYSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
N-[4-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-1-(oxolan-2-yl)methanesulfonamide
CID 102821586
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
N-(5-cyano-2-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246993
N-(2-chloro-4-iodophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 113238115
3-chloro-4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247341
N-(2-hydroxy-4-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63247039
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-(oxolan-2-yl)acetamide
CID 65160649
4,5-difluoro-2-(oxolan-2-ylmethylsulfonylamino)benzamide
CID 127266011
N-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]oxolane-2-carboxamide
CID 60802805
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-4-sulfonamide
CID 62913782
2-(oxolan-2-ylmethylsulfonylamino)benzenesulfonyl fluoride
CID 116814305

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide (CID 63247049) is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The canonical SMILES for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide is O=S(=O)(CC1CCCO1)Nc1cc(C#CCO)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
The InChIKey is KVUZCUWYAHOUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c15-13-6-5-11(3-1-7-17)9-14(13)16-21(18,19)10-12-4-2-8-20-12/h5-6,9,12,16-17H,2,4,7-8,10H2.
What are the key properties of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide?
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide has a molecular weight of 329.81 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide is sourced from PubChem (CID 63247049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).