5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

C14H21BrN2O2S2 — CID 106073787

IUPAC5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCC1(C)CCCS1
InChIInChI=1S/C14H21BrN2O2S2/c1-10-12(15)6-11(8-16)7-13(10)21(18,19)17-9-14(2)4-3-5-20-14/h6-7,17H,3-5,8-9,16H2,1-2H3
InChIKeyCHAAIHKPSOJNFK-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.78
Rot. Bonds5

About 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide

5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 106073787) has the molecular formula C14H21BrN2O2S2 and a molecular weight of 393.37 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
PubChem CID106073787
Molecular FormulaC14H21BrN2O2S2
Molecular Weight393.37 g/mol
Exact Mass392.02
IUPAC Name5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)NCC1(C)CCCS1
InChIInChI=1S/C14H21BrN2O2S2/c1-10-12(15)6-11(8-16)7-13(10)21(18,19)17-9-14(2)4-3-5-20-14/h6-7,17H,3-5,8-9,16H2,1-2H3
InChIKeyCHAAIHKPSOJNFK-UHFFFAOYSA-N
XLogP2.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-3-bromo-2-methyl-N-(1-methylcyclopentyl)benzenesulfonamide
CID 81487837
5-amino-3-bromo-2-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80726436
2-amino-5-bromo-4-fluoro-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 106491943
4-amino-2,6-dibromo-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide
CID 80725860
2-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]thiophene-3-sulfonamide
CID 106073737
1-[4-(aminomethyl)phenyl]-N-[(2-methylthiolan-2-yl)methyl]methanesulfonamide
CID 106073760
3-bromo-4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzoic acid
CID 80742752
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
5-(aminomethyl)-3-bromo-2-methyl-N-phenylbenzenesulfonamide
CID 81488210
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059205
2-methyl-5-(methylaminomethyl)-N-[(2-methylthiolan-2-yl)methyl]furan-3-sulfonamide
CID 106073692
5-(aminomethyl)-3-bromo-N-(3-bromophenyl)-2-methylbenzenesulfonamide
CID 106061602

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide (CID 106073787) is 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is Cc1c(Br)cc(CN)cc1S(=O)(=O)NCC1(C)CCCS1.
What is the InChIKey of 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is CHAAIHKPSOJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S2/c1-10-12(15)6-11(8-16)7-13(10)21(18,19)17-9-14(2)4-3-5-20-14/h6-7,17H,3-5,8-9,16H2,1-2H3.
What are the key properties of 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide?
5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 393.37 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-2-methyl-N-[(2-methylthiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106073787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).