N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide

C12H18BrNO3S — CID 71979894

IUPACN-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO3S/c1-10(2)17-6-7-18(15,16)14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyDDKKADRSPNMEDK-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.29
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide

N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide (PubChem CID 71979894) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide
PubChem CID71979894
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide
SMILESCC(C)OCCS(=O)(=O)NCc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO3S/c1-10(2)17-6-7-18(15,16)14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyDDKKADRSPNMEDK-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 63373516
2-amino-N-[(3-bromophenyl)methyl]ethanesulfonamide
CID 61410493
4-amino-N-[(3-bromophenyl)methyl]butane-1-sulfonamide
CID 106018731
2-[(3-bromophenyl)methylsulfamoyl]acetic acid
CID 61401339
1-[(3-bromophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 61401180
N-[(3-bromophenyl)methyl]-1-(ethylamino)propane-2-sulfonamide
CID 114137608
N-[(3-bromophenyl)methyl]-1-(cyclopropylamino)propane-2-sulfonamide
CID 106018688
3-[(2-methoxyethylsulfonylamino)methyl]benzenesulfonamide
CID 55014687
N-[(3-bromophenyl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 66604294
2-propan-2-yloxyethyl 3-(3-bromophenyl)propanoate
CID 78790223
N-[(3-cyanophenyl)methyl]-2-methoxyethanesulfonamide
CID 55062177
N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-propan-2-yloxyethanesulfonamide
CID 71979583

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide (CID 71979894) is N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide is CC(C)OCCS(=O)(=O)NCc1cccc(Br)c1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide?
The InChIKey is DDKKADRSPNMEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-10(2)17-6-7-18(15,16)14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide?
N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-2-propan-2-yloxyethanesulfonamide is sourced from PubChem (CID 71979894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).