4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride

C16H21ClN2O3S2 — CID 45261785

IUPAC4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIInChI=1S/C16H20N2O3S2.ClH/c1-11(2)8-18-9-12-4-3-5-13(6-12)16(19)14-7-15(22-10-14)23(17,20)21;/h3-7,10-11,18H,8-9H2,1-2H3,(H2,17,20,21);1H
InChIKeyMEHTURBOUJAWBQ-UHFFFAOYSA-N
MW388.94 g/mol
LogP2.79
Rot. Bonds7

About 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride

4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 45261785) has the molecular formula C16H21ClN2O3S2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID45261785
Molecular FormulaC16H21ClN2O3S2
Molecular Weight388.94 g/mol
Exact Mass388.07
IUPAC Name4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIInChI=1S/C16H20N2O3S2.ClH/c1-11(2)8-18-9-12-4-3-5-13(6-12)16(19)14-7-15(22-10-14)23(17,20)21;/h3-7,10-11,18H,8-9H2,1-2H3,(H2,17,20,21);1H
InChIKeyMEHTURBOUJAWBQ-UHFFFAOYSA-N
XLogP2.79
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride (CID 45261785) is 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride is CC(C)CNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl.
What is the InChIKey of 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is MEHTURBOUJAWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2.ClH/c1-11(2)8-18-9-12-4-3-5-13(6-12)16(19)14-7-15(22-10-14)23(17,20)21;/h3-7,10-11,18H,8-9H2,1-2H3,(H2,17,20,21);1H.
What are the key properties of 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45261785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).