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

C17H23ClN2O3S2 — CID 45261775

IUPAC4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIInChI=1S/C17H22N2O3S2.ClH/c1-12(2)6-7-19-10-13-4-3-5-14(8-13)17(20)15-9-16(23-11-15)24(18,21)22;/h3-5,8-9,11-12,19H,6-7,10H2,1-2H3,(H2,18,21,22);1H
InChIKeyHSNNUCQOQWFTEY-UHFFFAOYSA-N
MW402.97 g/mol
LogP3.18
Rot. Bonds8

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

4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 45261775) has the molecular formula C17H23ClN2O3S2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID45261775
Molecular FormulaC17H23ClN2O3S2
Molecular Weight402.97 g/mol
Exact Mass402.08
IUPAC Name4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIInChI=1S/C17H22N2O3S2.ClH/c1-12(2)6-7-19-10-13-4-3-5-14(8-13)17(20)15-9-16(23-11-15)24(18,21)22;/h3-5,8-9,11-12,19H,6-7,10H2,1-2H3,(H2,18,21,22);1H
InChIKeyHSNNUCQOQWFTEY-UHFFFAOYSA-N
XLogP3.18
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride (CID 45261775) is 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride is CC(C)CCNCc1cccc(C(=O)c2csc(S(N)(=O)=O)c2)c1.Cl.
What is the InChIKey of 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is HSNNUCQOQWFTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2.ClH/c1-12(2)6-7-19-10-13-4-3-5-14(8-13)17(20)15-9-16(23-11-15)24(18,21)22;/h3-5,8-9,11-12,19H,6-7,10H2,1-2H3,(H2,18,21,22);1H.
What are the key properties of 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride?
4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-methylbutylamino)methyl]benzoyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45261775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).