4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide

C14H22ClNO2S — CID 43662620

IUPAC4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCC(C)C(C)N(C)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H22ClNO2S/c1-11(2)12(3)16(4)19(17,18)14-7-5-13(6-8-14)9-10-15/h5-8,11-12H,9-10H2,1-4H3
InChIKeyJNBDNXXAWJIOLX-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.13
Rot. Bonds6

About 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide

4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 43662620) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
PubChem CID43662620
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Name4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
SMILESCC(C)C(C)N(C)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C14H22ClNO2S/c1-11(2)12(3)16(4)19(17,18)14-7-5-13(6-8-14)9-10-15/h5-8,11-12H,9-10H2,1-4H3
InChIKeyJNBDNXXAWJIOLX-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 54877174
4-(2-chloroethyl)-N-pentyl-N-propan-2-ylbenzenesulfonamide
CID 63409305
4-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43570487
4-(3-chloropropyl)-N-(cyclopropylmethyl)-N-propan-2-ylbenzenesulfonamide
CID 62924163
6-chloro-N-methyl-N-(3-methylbutan-2-yl)pyridine-3-sulfonamide
CID 43429215
4-(2-chloroethyl)-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 54877176
3-amino-4-chloro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43569761
4-(chloromethyl)-2-methoxy-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 102704201
2-[[4-(2-chloroethyl)phenyl]sulfonyl-methylamino]-N-ethylacetamide
CID 60959064
4-(3-chloropropyl)-N-ethyl-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 62924340
4-(2-aminoethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112661692
4-(aminomethyl)-N,3-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106919163

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide (CID 43662620) is 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is CC(C)C(C)N(C)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is JNBDNXXAWJIOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-11(2)12(3)16(4)19(17,18)14-7-5-13(6-8-14)9-10-15/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide?
4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 303.86 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 43662620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).