4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide

C14H20BrNO2S — CID 63561221

IUPAC4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide
SMILESCCC(Br)C(C)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C14H20BrNO2S/c1-3-14(15)10(2)11-4-8-13(9-5-11)19(17,18)16-12-6-7-12/h4-5,8-10,12,14,16H,3,6-7H2,1-2H3
InChIKeyKRZHOXJAYIZLPO-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.40
Rot. Bonds6

About 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide

4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide (PubChem CID 63561221) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide
PubChem CID63561221
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide
SMILESCCC(Br)C(C)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C14H20BrNO2S/c1-3-14(15)10(2)11-4-8-13(9-5-11)19(17,18)16-12-6-7-12/h4-5,8-10,12,14,16H,3,6-7H2,1-2H3
InChIKeyKRZHOXJAYIZLPO-UHFFFAOYSA-N
XLogP3.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yl-N-piperidin-4-ylbenzenesulfonamide
CID 43603241
N-cyclopentyl-4-propan-2-ylbenzenesulfonamide
CID 6469335
N-cyclopropyl-4-(2-methylpropyl)benzenesulfonamide
CID 19681069
4-(1-aminoethyl)-N-cycloheptylbenzenesulfonamide
CID 43167801
4-N-cyclopropyl-1-N-[2-(methylamino)propyl]benzene-1,4-disulfonamide
CID 120824790
2-[4-(cyclopropylsulfamoyl)phenyl]pentanoic acid
CID 104571979
4-butan-2-yl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 55068886
4-[(1R)-1-amino-2-hydroxyethyl]-N-cyclopropylbenzenesulfonamide
CID 137403957
4-(2-bromo-3,3-dimethylbutyl)-N-cyclopropylbenzenesulfonamide
CID 63203522
4-(bromomethyl)-N-cyclopropylbenzenesulfonamide
CID 65482176
N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
CID 40952437
4-propan-2-yl-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 51110179

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide (CID 63561221) is 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide is CCC(Br)C(C)c1ccc(S(=O)(=O)NC2CC2)cc1.
What is the InChIKey of 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide?
The InChIKey is KRZHOXJAYIZLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-3-14(15)10(2)11-4-8-13(9-5-11)19(17,18)16-12-6-7-12/h4-5,8-10,12,14,16H,3,6-7H2,1-2H3.
What are the key properties of 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide?
4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide has a molecular weight of 346.29 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopentan-2-yl)-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 63561221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).