4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

C15H21ClN2O4S3 — CID 45261845

IUPAC4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCCC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIInChI=1S/C15H20N2O4S3.ClH/c1-3-11(2)17-9-12-5-4-6-13(7-12)23(18,19)14-8-15(22-10-14)24(16,20)21;/h4-8,10-11,17H,3,9H2,1-2H3,(H2,16,20,21);1H
InChIKeyGYCKSTGOBSGQSV-UHFFFAOYSA-N
MW425.00 g/mol
LogP2.54
Rot. Bonds7

About 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (PubChem CID 45261845) has the molecular formula C15H21ClN2O4S3 and a molecular weight of 425.00 g/mol. Its IUPAC name is 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
PubChem CID45261845
Molecular FormulaC15H21ClN2O4S3
Molecular Weight425.00 g/mol
Exact Mass424.04
IUPAC Name4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCCC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1.Cl
InChIInChI=1S/C15H20N2O4S3.ClH/c1-3-11(2)17-9-12-5-4-6-13(7-12)23(18,19)14-8-15(22-10-14)24(16,20)21;/h4-8,10-11,17H,3,9H2,1-2H3,(H2,16,20,21);1H
InChIKeyGYCKSTGOBSGQSV-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Dorzolamide
CID 5284549
Dorzolamide Hydrochloride
CID 6918132
Sezolamide Hydrochloride
CID 60692
4H-Thieno(2,3-b)thiopyran-2-sulfonamide, 4-(ethylamino)-5,6-dihydro-6-methyl-, 7,7-dioxide
CID 3154
(4R,6R)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CID 92087
N2-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide
CID 444607
N-benzylthiophene-2-sulfonamide
CID 765826
(4R,6S)-4-(Ethylamino)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide 7,7-dioxide
CID 6604453
Trans-5,6-dihydro-4-ethylamino-6-(n-propyl)-4H-thieno[2,3-b]thiopyran-2-sulfonamide-7,7-dioxide
CID 9863339
(4S,6R)-6-ethyl-4-(ethylamino)-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-sulfonamide
CID 44266117
Benzyl(1-(thiophen-2-yl)propan-2-yl)amine
CID 4868418
ethyl-[(4S,6S)-6-methyl-7,7-dioxo-2-sulfamoyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl]azanium
CID 36688115

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (CID 45261845) is 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is CCC(C)NCc1cccc(S(=O)(=O)c2csc(S(N)(=O)=O)c2)c1.Cl.
What is the InChIKey of 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The InChIKey is GYCKSTGOBSGQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S3.ClH/c1-3-11(2)17-9-12-5-4-6-13(7-12)23(18,19)14-8-15(22-10-14)24(16,20)21;/h4-8,10-11,17H,3,9H2,1-2H3,(H2,16,20,21);1H.
What are the key properties of 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride has a molecular weight of 425.00 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(butan-2-ylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45261845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).