3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide

C14H19BrClNO2S — CID 81488130

IUPAC3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N(C)CC1CC1C
InChIInChI=1S/C14H19BrClNO2S/c1-9-4-12(9)8-17(3)20(18,19)14-6-11(7-16)5-13(15)10(14)2/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyNWMMRAVXOIRAOP-UHFFFAOYSA-N
MW380.74 g/mol
LogP3.77
Rot. Bonds5

About 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide

3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide (PubChem CID 81488130) has the molecular formula C14H19BrClNO2S and a molecular weight of 380.74 g/mol. Its IUPAC name is 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
PubChem CID81488130
Molecular FormulaC14H19BrClNO2S
Molecular Weight380.74 g/mol
Exact Mass379.00
IUPAC Name3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N(C)CC1CC1C
InChIInChI=1S/C14H19BrClNO2S/c1-9-4-12(9)8-17(3)20(18,19)14-6-11(7-16)5-13(15)10(14)2/h5-6,9,12H,4,7-8H2,1-3H3
InChIKeyNWMMRAVXOIRAOP-UHFFFAOYSA-N
XLogP3.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.74
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide (CID 81488130) is 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide is Cc1c(Br)cc(CCl)cc1S(=O)(=O)N(C)CC1CC1C.
What is the InChIKey of 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
The InChIKey is NWMMRAVXOIRAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO2S/c1-9-4-12(9)8-17(3)20(18,19)14-6-11(7-16)5-13(15)10(14)2/h5-6,9,12H,4,7-8H2,1-3H3.
What are the key properties of 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide?
3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide has a molecular weight of 380.74 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(chloromethyl)-N,2-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide is sourced from PubChem (CID 81488130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).