2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide

C14H17BrN2O2S2 — CID 103171374

IUPAC2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)Cc2csc(Br)c2)c1N
InChIInChI=1S/C14H17BrN2O2S2/c1-9-4-5-10(2)14(13(9)16)21(18,19)17(3)7-11-6-12(15)20-8-11/h4-6,8H,7,16H2,1-3H3
InChIKeyRQKCDGHZGMWBDO-UHFFFAOYSA-N
MW389.34 g/mol
LogP3.53
Rot. Bonds4

About 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide

2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide (PubChem CID 103171374) has the molecular formula C14H17BrN2O2S2 and a molecular weight of 389.34 g/mol. Its IUPAC name is 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide
PubChem CID103171374
Molecular FormulaC14H17BrN2O2S2
Molecular Weight389.34 g/mol
Exact Mass387.99
IUPAC Name2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)Cc2csc(Br)c2)c1N
InChIInChI=1S/C14H17BrN2O2S2/c1-9-4-5-10(2)14(13(9)16)21(18,19)17(3)7-11-6-12(15)20-8-11/h4-6,8H,7,16H2,1-3H3
InChIKeyRQKCDGHZGMWBDO-UHFFFAOYSA-N
XLogP3.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide (CID 103171374) is 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(C)Cc2csc(Br)c2)c1N.
What is the InChIKey of 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide?
The InChIKey is RQKCDGHZGMWBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S2/c1-9-4-5-10(2)14(13(9)16)21(18,19)17(3)7-11-6-12(15)20-8-11/h4-6,8H,7,16H2,1-3H3.
What are the key properties of 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide?
2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide has a molecular weight of 389.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(5-bromothiophen-3-yl)methyl]-N,3,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 103171374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).