4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide

C24H29F2N5O3S2 — CID 10482342

IUPAC4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide
SMILESCCN(CC)CCCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C24H29F2N5O3S2/c1-3-31(4-2)15-6-5-14-28-36(33,34)17-12-10-16(11-13-17)29-24-30-23(27)22(35-24)21(32)20-18(25)8-7-9-19(20)26/h7-13,28H,3-6,14-15,27H2,1-2H3,(H,29,30)
InChIKeyWYNWQXDUAFYUOJ-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.38
Rot. Bonds13

About 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide

4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide (PubChem CID 10482342) has the molecular formula C24H29F2N5O3S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide
PubChem CID10482342
Molecular FormulaC24H29F2N5O3S2
Molecular Weight537.66 g/mol
Exact Mass537.17
IUPAC Name4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide
SMILESCCN(CC)CCCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1
InChIInChI=1S/C24H29F2N5O3S2/c1-3-31(4-2)15-6-5-14-28-36(33,34)17-12-10-16(11-13-17)29-24-30-23(27)22(35-24)21(32)20-18(25)8-7-9-19(20)26/h7-13,28H,3-6,14-15,27H2,1-2H3,(H,29,30)
InChIKeyWYNWQXDUAFYUOJ-UHFFFAOYSA-N
XLogP4.38
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
{4-Amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
CID 1504410
Crk12-IN-2
CID 122480004
4-{[4-Amino-5-(4-Sulfamoylbenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553048
4-{[4-Amino-5-(3-Fluorobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553051
4-{[4-Amino-5-(2-Nitrobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553053
4-{[4-Amino-5-(3-Aminobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 66553071
4-{[4-Amino-5-(3-Nitrobenzoyl)-1,3-Thiazol-2-Yl]amino}benzenesulfonamide
CID 73347325
4-[(4-Amino-5-Benzoyl-1,3-Thiazol-2-Yl)amino]benzenesulfonamide
CID 73354900
N-[4-[[4-amino-5-[4-[2-(dimethylamino)ethyl]-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
CID 166630681
N-[4-[[4-amino-5-[2,6-difluoro-4-(methylaminomethyl)benzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
CID 166633448
N-[4-[[4-amino-5-[4-(aminomethyl)-2,6-difluorobenzoyl]-1,3-thiazol-2-yl]amino]cyclohexyl]-2-methylpropane-1-sulfonamide;hydrochloride
CID 166633853

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide?
The IUPAC name of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide (CID 10482342) is 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide is CCN(CC)CCCCNS(=O)(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)cc1.
What is the InChIKey of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide?
The InChIKey is WYNWQXDUAFYUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O3S2/c1-3-31(4-2)15-6-5-14-28-36(33,34)17-12-10-16(11-13-17)29-24-30-23(27)22(35-24)21(32)20-18(25)8-7-9-19(20)26/h7-13,28H,3-6,14-15,27H2,1-2H3,(H,29,30).
What are the key properties of 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide?
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide has a molecular weight of 537.66 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[4-(diethylamino)butyl]benzenesulfonamide is sourced from PubChem (CID 10482342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).