5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide

C14H20BrFN2O2S — CID 106065829

IUPAC5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(Br)cc(S(=O)(=O)NC(C)CC2CC2)c1F
InChIInChI=1S/C14H20BrFN2O2S/c1-9(5-10-3-4-10)18-21(19,20)13-7-12(15)6-11(8-17-2)14(13)16/h6-7,9-10,17-18H,3-5,8H2,1-2H3
InChIKeyMVBJXUIGBLXTOG-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.77
Rot. Bonds7

About 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide

5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106065829) has the molecular formula C14H20BrFN2O2S and a molecular weight of 379.30 g/mol. Its IUPAC name is 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106065829
Molecular FormulaC14H20BrFN2O2S
Molecular Weight379.30 g/mol
Exact Mass378.04
IUPAC Name5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1cc(Br)cc(S(=O)(=O)NC(C)CC2CC2)c1F
InChIInChI=1S/C14H20BrFN2O2S/c1-9(5-10-3-4-10)18-21(19,20)13-7-12(15)6-11(8-17-2)14(13)16/h6-7,9-10,17-18H,3-5,8H2,1-2H3
InChIKeyMVBJXUIGBLXTOG-UHFFFAOYSA-N
XLogP2.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-3-(methylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 106018935
2-amino-4-bromo-N-(1-cyclopropylpropan-2-yl)benzenesulfonamide
CID 63988907
5-bromo-N-[2-(dimethylamino)ethyl]-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
CID 106032600
5-bromo-2-fluoro-3-(methylaminomethyl)-N-pentylbenzenesulfonamide
CID 106058320
2-bromo-N-(1-cyclopropylpropan-2-yl)-5-[(propan-2-ylamino)methyl]thiophene-3-sulfonamide
CID 106065676
5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 107124458
N-(1-cyclopropylpropan-2-yl)-4-(methylaminomethyl)thiophene-2-sulfonamide
CID 106065876
5-bromo-2-fluoro-3-(methylaminomethyl)-N-thiophen-3-ylbenzenesulfonamide
CID 106070077
3-(aminomethyl)-N-(1-cyclopropylpropan-2-yl)-2,4-difluorobenzenesulfonamide
CID 106065762
1-[5-bromo-3-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-2-fluorophenyl]-N-methylmethanamine
CID 114413990
3-amino-N-(1-cyclopropylpropan-2-yl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791897
N-[(5-bromo-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 63987847

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide (CID 106065829) is 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide is CNCc1cc(Br)cc(S(=O)(=O)NC(C)CC2CC2)c1F.
What is the InChIKey of 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is MVBJXUIGBLXTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2S/c1-9(5-10-3-4-10)18-21(19,20)13-7-12(15)6-11(8-17-2)14(13)16/h6-7,9-10,17-18H,3-5,8H2,1-2H3.
What are the key properties of 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 379.30 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106065829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).