4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide

C12H18ClNO2S2 — CID 114279792

IUPAC4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(CCl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-3-17-9-10(2)14-18(15,16)12-6-4-11(8-13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyONOIEAWNSYLCTQ-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.85
Rot. Bonds7

About 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide

4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 114279792) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
PubChem CID114279792
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
SMILESCCSCC(C)NS(=O)(=O)c1ccc(CCl)cc1
InChIInChI=1S/C12H18ClNO2S2/c1-3-17-9-10(2)14-18(15,16)12-6-4-11(8-13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyONOIEAWNSYLCTQ-UHFFFAOYSA-N
XLogP2.85
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-3-chloro-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083429
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
3-chloro-4-(ethylaminomethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 106083430
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
4-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 106083339
3-cyano-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 115662785
N-(1-ethylsulfanylpropan-2-yl)-2-methoxy-4-(methylaminomethyl)benzenesulfonamide
CID 106083434
4-(cyanomethyl)-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115672028
N-(1-ethylsulfanylpropan-2-yl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106083228
2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide
CID 115662781
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
N-[(2S)-butan-2-yl]-4-chlorobenzenesulfonamide
CID 965240

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide (CID 114279792) is 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide is CCSCC(C)NS(=O)(=O)c1ccc(CCl)cc1.
What is the InChIKey of 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is ONOIEAWNSYLCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-3-17-9-10(2)14-18(15,16)12-6-4-11(8-13)5-7-12/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide?
4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 307.87 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(1-ethylsulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 114279792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).