N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide

C13H20BrNO2S — CID 113271623

IUPACN-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC(CBr)Cc1ccccc1
InChIInChI=1S/C13H20BrNO2S/c1-11(2)10-18(16,17)15-13(9-14)8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3
InChIKeyCXRGRTYMLXIXEI-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.57
Rot. Bonds7

About N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide

N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide (PubChem CID 113271623) has the molecular formula C13H20BrNO2S and a molecular weight of 334.28 g/mol. Its IUPAC name is N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide
PubChem CID113271623
Molecular FormulaC13H20BrNO2S
Molecular Weight334.28 g/mol
Exact Mass333.04
IUPAC NameN-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC(CBr)Cc1ccccc1
InChIInChI=1S/C13H20BrNO2S/c1-11(2)10-18(16,17)15-13(9-14)8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3
InChIKeyCXRGRTYMLXIXEI-UHFFFAOYSA-N
XLogP2.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.57
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

N-(1-bromo-3-phenylpropan-2-yl)methanesulfonamide
CID 114296939
1-bromo-N-(1-phenylpropan-2-yl)methanesulfonamide
CID 83085970
N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 114296925
N-(1-bromo-3-phenylpropan-2-yl)cyclopentanesulfonamide
CID 105361785
N-(1-chloro-3-phenylpropan-2-yl)ethanesulfonamide
CID 65030823
ethane;2-methylpropylbenzene;2-methylpropylsulfonylbenzene
CID 160599750
N-(1-bromo-3-phenylpropan-2-yl)morpholine-4-sulfonamide
CID 114296967
2-methyl-N-phenylmethoxypropane-1-sulfonamide
CID 64973774
N-(1,3-dihydroxypropan-2-yl)-2-phenylpropane-1-sulfonamide
CID 80686550
N-(1-bromo-3-phenylpropan-2-yl)-2-phenylacetamide
CID 114311192
N-(1-chloro-3-phenylpropan-2-yl)-2-methoxyethanesulfonamide
CID 65030566
ethane;2-methylpropylbenzene
CID 162200929

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide?
The IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide (CID 113271623) is N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NC(CBr)Cc1ccccc1.
What is the InChIKey of N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide?
The InChIKey is CXRGRTYMLXIXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2S/c1-11(2)10-18(16,17)15-13(9-14)8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3.
What are the key properties of N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide?
N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide has a molecular weight of 334.28 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-phenylpropan-2-yl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 113271623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).