4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

C15H21ClN2O4S3 — CID 45261823

IUPAC4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIInChI=1S/C15H20N2O4S3.ClH/c1-11(2)8-17-9-12-3-5-13(6-4-12)23(18,19)14-7-15(22-10-14)24(16,20)21;/h3-7,10-11,17H,8-9H2,1-2H3,(H2,16,20,21);1H
InChIKeyGGYXOYKCGZJZHZ-UHFFFAOYSA-N
MW425.00 g/mol
LogP2.40
Rot. Bonds7

About 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (PubChem CID 45261823) has the molecular formula C15H21ClN2O4S3 and a molecular weight of 425.00 g/mol. Its IUPAC name is 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
PubChem CID45261823
Molecular FormulaC15H21ClN2O4S3
Molecular Weight425.00 g/mol
Exact Mass424.04
IUPAC Name4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl
InChIInChI=1S/C15H20N2O4S3.ClH/c1-11(2)8-17-9-12-3-5-13(6-4-12)23(18,19)14-7-15(22-10-14)24(16,20)21;/h3-7,10-11,17H,8-9H2,1-2H3,(H2,16,20,21);1H
InChIKeyGGYXOYKCGZJZHZ-UHFFFAOYSA-N
XLogP2.40
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N2-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
CID 444607
4-Methyl-N-[2-(thiophen-2-yl)ethyl]benzene-1-sulfonamide
CID 711102
N-benzylthiophene-2-sulfonamide
CID 765826
N-(2-Methylpropyl)-N-({5-[4-(Methylsulfonyl)phenyl]thiophen-2-Yl}methyl)-1-Phenylmethanesulfonamide
CID 77620538
2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 2118296
4-[2-[(4-Methylsulfanylphenyl)methylamino]ethyl]benzenesulfonamide
CID 4719675
4-[2-(1-Benzothiophen-3-ylmethylamino)ethyl]benzenesulfonamide
CID 168288549
2-[(2-Methylpropylamino)methyl]thieno[2,3-b]thiophene-5-sulfonamide;hydrochloride
CID 14460457
4-[2-[(2-Methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
CID 20033733
4-cyano-N-(2-cyanoethyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 141519186
N-(2-cyanoethyl)-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 141519191
4-{2-[(2-Thienylmethyl)amino]ethyl}benzenesulfonamide hydrochloride
CID 2968958

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (CID 45261823) is 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is CC(C)CNCc1ccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)cc1.Cl.
What is the InChIKey of 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The InChIKey is GGYXOYKCGZJZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S3.ClH/c1-11(2)8-17-9-12-3-5-13(6-4-12)23(18,19)14-7-15(22-10-14)24(16,20)21;/h3-7,10-11,17H,8-9H2,1-2H3,(H2,16,20,21);1H.
What are the key properties of 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride has a molecular weight of 425.00 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylpropylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45261823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).