N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide

C13H16ClNO2S — CID 90552867

IUPACN-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2S/c1-2-3-10-18(16,17)15-9-5-7-12-6-4-8-13(14)11-12/h4,6,8,11,15H,2-3,9-10H2,1H3
InChIKeyHMPCWWOMLSJBLZ-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.41
Rot. Bonds5

About N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide

N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide (PubChem CID 90552867) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide
PubChem CID90552867
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC NameN-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C13H16ClNO2S/c1-2-3-10-18(16,17)15-9-5-7-12-6-4-8-13(14)11-12/h4,6,8,11,15H,2-3,9-10H2,1H3
InChIKeyHMPCWWOMLSJBLZ-UHFFFAOYSA-N
XLogP2.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-chlorophenyl)prop-2-ynyl]-2,4,6-trimethylbenzenesulfonamide
CID 90552853
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]-4-fluorobenzenesulfonamide
CID 90552885
4-[3-(butylsulfonylamino)prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553574
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
N-[(3-chlorophenyl)methyl]propane-1-sulfonamide
CID 47105679
3-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 33331896
4-chloro-N-(3-hex-1-ynylphenyl)benzenesulfonamide
CID 3825437
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
N-[(2,4-dichlorophenyl)methyl]butane-1-sulfonamide
CID 19680731
N-[4-(3-chloroanilino)phenyl]butane-1-sulfonamide
CID 112986998
2-(butylsulfonylamino)-N-[2-(3-chlorophenyl)ethyl]acetamide
CID 112995859
N-[4-(3-chlorophenyl)butyl]propane-1-sulfonamide
CID 110601627

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide?
The IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide (CID 90552867) is N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide?
The canonical SMILES for N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide?
The InChIKey is HMPCWWOMLSJBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-2-3-10-18(16,17)15-9-5-7-12-6-4-8-13(14)11-12/h4,6,8,11,15H,2-3,9-10H2,1H3.
What are the key properties of N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide?
N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide has a molecular weight of 285.80 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)prop-2-ynyl]butane-1-sulfonamide is sourced from PubChem (CID 90552867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).