N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide

C14H21Cl2NO3S — CID 107091030

IUPACN-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C14H21Cl2NO3S/c1-4-11(2)17(7-8-20-3)21(18,19)13-6-5-12(10-15)14(16)9-13/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyRIRAFTQZIQIBIC-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.51
Rot. Bonds8

About N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide

N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 107091030) has the molecular formula C14H21Cl2NO3S and a molecular weight of 354.30 g/mol. Its IUPAC name is N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID107091030
Molecular FormulaC14H21Cl2NO3S
Molecular Weight354.30 g/mol
Exact Mass353.06
IUPAC NameN-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C14H21Cl2NO3S/c1-4-11(2)17(7-8-20-3)21(18,19)13-6-5-12(10-15)14(16)9-13/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyRIRAFTQZIQIBIC-UHFFFAOYSA-N
XLogP3.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-4-ethyl-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82943175
3-chloro-4-(chloromethyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 107091002
2-amino-N-butan-2-yl-N-(2-methoxyethyl)pyridine-4-sulfonamide
CID 62151483
N-butan-2-yl-4-(ethylamino)-N-(2-methoxyethyl)benzenesulfonamide
CID 62157610
2,4-dichloro-5-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944632
3-(chloromethyl)-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82965253
4-chloro-3-(chloromethyl)-5-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82944052
5-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)-6-oxo-1H-pyridine-3-sulfonamide
CID 64606757
N-butan-2-yl-5-fluoro-2-(hydroxymethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 102919797
3-chloro-N-(2-methoxyethyl)-N-methyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091387
4-(aminomethyl)-3-chloro-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 113370372
N-butan-2-yl-2-(chloromethyl)-N-(2-methoxyethyl)-4-methylthiophene-3-sulfonamide
CID 102750576

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide (CID 107091030) is N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide is CCC(C)N(CCOC)S(=O)(=O)c1ccc(CCl)c(Cl)c1.
What is the InChIKey of N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is RIRAFTQZIQIBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO3S/c1-4-11(2)17(7-8-20-3)21(18,19)13-6-5-12(10-15)14(16)9-13/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide?
N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 354.30 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-chloro-4-(chloromethyl)-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 107091030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).