4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene

C17H19BrN2O4S — CID 18615102

IUPAC4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene
SMILESCN(C)S(=O)(=O)Nc1cc(C(=O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C17H19BrN2O4S/c1-20(2)25(22,23)19-15-10-14(16(21)11-18)8-9-17(15)24-12-13-6-4-3-5-7-13/h3-10,19H,11-12H2,1-2H3
InChIKeyRTZNYHPSUQTABY-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.06
Rot. Bonds8

About 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene

4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene (PubChem CID 18615102) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene.

Molecular Properties

Compound Name4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene
PubChem CID18615102
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Name4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene
SMILESCN(C)S(=O)(=O)Nc1cc(C(=O)CBr)ccc1OCc1ccccc1
InChIInChI=1S/C17H19BrN2O4S/c1-20(2)25(22,23)19-15-10-14(16(21)11-18)8-9-17(15)24-12-13-6-4-3-5-7-13/h3-10,19H,11-12H2,1-2H3
InChIKeyRTZNYHPSUQTABY-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]benzenesulfonamide
CID 87937653
2-[3-(dimethylsulfamoylamino)-4-phenylmethoxybenzoyl]pyridine
CID 54319481
1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
CID 21435486
N-[5-[2-[benzyl-[4-[benzyl-[2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-2-oxoethyl]amino]butyl]amino]acetyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 21438084
3-(dimethylsulfamoylamino)-4-propoxybenzoic acid
CID 110504303
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
2-(dimethylsulfamoylamino)-4-(2-iodo-1-triethylsilyloxyethyl)-1-phenylmethoxybenzene
CID 18615149
2-bromo-1-(3-bromo-5-phenylmethoxyphenyl)ethanone
CID 139225242
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene?
The IUPAC name of 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene (CID 18615102) is 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene.
What is the SMILES notation for 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene?
The canonical SMILES for 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene is CN(C)S(=O)(=O)Nc1cc(C(=O)CBr)ccc1OCc1ccccc1.
What is the InChIKey of 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene?
The InChIKey is RTZNYHPSUQTABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c1-20(2)25(22,23)19-15-10-14(16(21)11-18)8-9-17(15)24-12-13-6-4-3-5-7-13/h3-10,19H,11-12H2,1-2H3.
What are the key properties of 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene?
4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene has a molecular weight of 427.32 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoacetyl)-2-(dimethylsulfamoylamino)-1-phenylmethoxybenzene is sourced from PubChem (CID 18615102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).