2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide

C15H25BrN2O2S — CID 114363768

IUPAC2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(CNC(C)C)cc(C)c1Br
InChIInChI=1S/C15H25BrN2O2S/c1-6-18(7-2)21(19,20)14-9-13(10-17-11(3)4)8-12(5)15(14)16/h8-9,11,17H,6-7,10H2,1-5H3
InChIKeyOVJJQYSHPQTJPR-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.29
Rot. Bonds7

About 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide

2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 114363768) has the molecular formula C15H25BrN2O2S and a molecular weight of 377.35 g/mol. Its IUPAC name is 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID114363768
Molecular FormulaC15H25BrN2O2S
Molecular Weight377.35 g/mol
Exact Mass376.08
IUPAC Name2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(CNC(C)C)cc(C)c1Br
InChIInChI=1S/C15H25BrN2O2S/c1-6-18(7-2)21(19,20)14-9-13(10-17-11(3)4)8-12(5)15(14)16/h8-9,11,17H,6-7,10H2,1-5H3
InChIKeyOVJJQYSHPQTJPR-UHFFFAOYSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N,3-dimethyl-5-[(propan-2-ylamino)methyl]-N-prop-2-enylbenzenesulfonamide
CID 114365624
5-(aminomethyl)-2-bromo-N-ethyl-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114364129
2-bromo-5-(ethylaminomethyl)-N,3-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 114363935
2-bromo-N-butan-2-yl-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364120
2-bromo-5-(chloromethyl)-N-(cyclopropylmethyl)-N-ethyl-3-methylbenzenesulfonamide
CID 114363633
2-bromo-3-methyl-5-(methylaminomethyl)-N-propan-2-yl-N-propylbenzenesulfonamide
CID 114364095
2-bromo-N-(1-methoxypropan-2-yl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114364602
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 114363266
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
2-bromo-5-(chloromethyl)-3-methyl-N,N-dipropylbenzenesulfonamide
CID 114363367
2-bromo-3-methyl-N-propan-2-yl-5-(propylaminomethyl)benzenesulfonamide
CID 114364335
2-bromo-N-(cyclobutylmethyl)-N,3-dimethyl-5-(methylaminomethyl)benzenesulfonamide
CID 114365049

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 114363768) is 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(CNC(C)C)cc(C)c1Br.
What is the InChIKey of 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is OVJJQYSHPQTJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2S/c1-6-18(7-2)21(19,20)14-9-13(10-17-11(3)4)8-12(5)15(14)16/h8-9,11,17H,6-7,10H2,1-5H3.
What are the key properties of 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide?
2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 377.35 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-diethyl-3-methyl-5-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 114363768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).