1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide

C10H14BrNO3S — CID 83086763

IUPAC1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
SMILESCOc1cccc(C(C)NS(=O)(=O)CBr)c1
InChIInChI=1S/C10H14BrNO3S/c1-8(12-16(13,14)7-11)9-4-3-5-10(6-9)15-2/h3-6,8,12H,7H2,1-2H3
InChIKeyKXDNXWSMDZDJJC-UHFFFAOYSA-N
MW308.20 g/mol
LogP2.03
Rot. Bonds5

About 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide

1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide (PubChem CID 83086763) has the molecular formula C10H14BrNO3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
PubChem CID83086763
Molecular FormulaC10H14BrNO3S
Molecular Weight308.20 g/mol
Exact Mass306.99
IUPAC Name1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
SMILESCOc1cccc(C(C)NS(=O)(=O)CBr)c1
InChIInChI=1S/C10H14BrNO3S/c1-8(12-16(13,14)7-11)9-4-3-5-10(6-9)15-2/h3-6,8,12H,7H2,1-2H3
InChIKeyKXDNXWSMDZDJJC-UHFFFAOYSA-N
XLogP2.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134
N-[1-(3-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 22201304
1-bromo-N-[1-(3-fluorophenyl)ethyl]methanesulfonamide
CID 83086983
1-bromo-N-[1-(2,4-dimethoxyphenyl)ethyl]methanesulfonamide
CID 83083839
1-bromo-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 99616093
N-[3-[1-(bromomethylsulfonylamino)ethyl]phenyl]acetamide
CID 83086978
4-ethyl-N-[1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 22201289
N-[1-(3-methoxyphenyl)ethyl]naphthalene-1-sulfonamide
CID 3805772
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 61126470
N-[1-(3-methoxyphenyl)ethyl]-2-methylbenzenesulfonamide
CID 45368198
2-chloro-N-[1-[3-(difluoromethoxy)phenyl]ethyl]ethanesulfonamide
CID 107651305
N-[1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]propane-1-sulfonamide
CID 161129597

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide (CID 83086763) is 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide is COc1cccc(C(C)NS(=O)(=O)CBr)c1.
What is the InChIKey of 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide?
The InChIKey is KXDNXWSMDZDJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S/c1-8(12-16(13,14)7-11)9-4-3-5-10(6-9)15-2/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide?
1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide has a molecular weight of 308.20 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide is sourced from PubChem (CID 83086763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).