2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide

C12H18BrNO3S — CID 82827482

IUPAC2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide
SMILESCCC(COCc1ccc(Br)cc1)CS(N)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-2-10(9-18(14,15)16)7-17-8-11-3-5-12(13)6-4-11/h3-6,10H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyXHBRIUNXDHBWQR-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.28
Rot. Bonds7

About 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide

2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide (PubChem CID 82827482) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide
PubChem CID82827482
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide
SMILESCCC(COCc1ccc(Br)cc1)CS(N)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-2-10(9-18(14,15)16)7-17-8-11-3-5-12(13)6-4-11/h3-6,10H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyXHBRIUNXDHBWQR-UHFFFAOYSA-N
XLogP2.28
TPSA69.39 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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methoxymethyl]pentane-1-sulfonamide
CID 82827167
3-[(4-bromophenyl)methoxy]-2-methylpropane-1-sulfonamide
CID 82827251
2-(phenylmethoxymethyl)pentane-1-sulfonamide
CID 65013117
2-[2-(2-methylpropoxy)ethoxymethyl]butane-1-sulfonamide
CID 106450633
2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide
CID 65013265
2-amino-3-[(4-bromophenyl)methoxy]propanamide
CID 82827712
2-[4-(2-ethylbutoxymethyl)phenyl]propanoic acid
CID 114208234
2-benzylbutane-1-sulfonamide
CID 68809257
2-(cyclopropylmethoxymethyl)butane-1-sulfonamide
CID 64999436
2-[(3-bromophenyl)methoxymethyl]butane-1-thiol
CID 82827411
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]propanoic acid
CID 105345020
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide?
The IUPAC name of 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide (CID 82827482) is 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide.
What is the SMILES notation for 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide?
The canonical SMILES for 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide is CCC(COCc1ccc(Br)cc1)CS(N)(=O)=O.
What is the InChIKey of 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide?
The InChIKey is XHBRIUNXDHBWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-2-10(9-18(14,15)16)7-17-8-11-3-5-12(13)6-4-11/h3-6,10H,2,7-9H2,1H3,(H2,14,15,16).
What are the key properties of 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide?
2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methoxymethyl]butane-1-sulfonamide is sourced from PubChem (CID 82827482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).