4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline

C11H16BrNO2S — CID 64629495

IUPAC4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCc1cc(Br)ccc1NC(C)CS(C)(=O)=O
InChIInChI=1S/C11H16BrNO2S/c1-8-6-10(12)4-5-11(8)13-9(2)7-16(3,14)15/h4-6,9,13H,7H2,1-3H3
InChIKeyUNKAHCARMKJUBW-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.60
Rot. Bonds4

About 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline

4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline (PubChem CID 64629495) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline
PubChem CID64629495
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCc1cc(Br)ccc1NC(C)CS(C)(=O)=O
InChIInChI=1S/C11H16BrNO2S/c1-8-6-10(12)4-5-11(8)13-9(2)7-16(3,14)15/h4-6,9,13H,7H2,1-3H3
InChIKeyUNKAHCARMKJUBW-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629137
N,3-dimethyl-4-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64630962
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
4-bromo-2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)aniline
CID 65467956
4-bromo-N-[1-(4-methoxyphenyl)propan-2-yl]-2-methylaniline
CID 43508695
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
3-bromo-8-N-(1-methylsulfonylpropan-2-yl)quinoline-5,8-diamine
CID 106949431
2-(4-bromo-2-methylanilino)-N-prop-2-enylpropanamide
CID 43087897
4-bromo-2-methyl-N-undecan-6-ylaniline
CID 63419193
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 64630594
4-ethoxy-N-(1-ethylsulfonylpropan-2-yl)-2-methylaniline
CID 115916635
2-amino-4-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64629578

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The IUPAC name of 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline (CID 64629495) is 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline.
What is the SMILES notation for 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The canonical SMILES for 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline is Cc1cc(Br)ccc1NC(C)CS(C)(=O)=O.
What is the InChIKey of 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The InChIKey is UNKAHCARMKJUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-8-6-10(12)4-5-11(8)13-9(2)7-16(3,14)15/h4-6,9,13H,7H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline?
4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline has a molecular weight of 306.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline is sourced from PubChem (CID 64629495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).