2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide

C22H25F3N4O4S2 — CID 123404014

IUPAC2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide
SMILESNC1Nc2c(cccc2S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(CCC(F)(F)F)CC3)cc2)S1
InChIInChI=1S/C22H25F3N4O4S2/c23-22(24,25)9-8-21(31)10-12-29(13-11-21)19(30)14-4-6-15(7-5-14)28-35(32,33)17-3-1-2-16-18(17)27-20(26)34-16/h1-7,20,27-28,31H,8-13,26H2
InChIKeyMXKCNVDHNHQDSO-UHFFFAOYSA-N
MW530.59 g/mol
LogP3.56
Rot. Bonds6

About 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide

2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide (PubChem CID 123404014) has the molecular formula C22H25F3N4O4S2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide
PubChem CID123404014
Molecular FormulaC22H25F3N4O4S2
Molecular Weight530.59 g/mol
Exact Mass530.13
IUPAC Name2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide
SMILESNC1Nc2c(cccc2S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(CCC(F)(F)F)CC3)cc2)S1
InChIInChI=1S/C22H25F3N4O4S2/c23-22(24,25)9-8-21(31)10-12-29(13-11-21)19(30)14-4-6-15(7-5-14)28-35(32,33)17-3-1-2-16-18(17)27-20(26)34-16/h1-7,20,27-28,31H,8-13,26H2
InChIKeyMXKCNVDHNHQDSO-UHFFFAOYSA-N
XLogP3.56
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide (CID 123404014) is 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide is NC1Nc2c(cccc2S(=O)(=O)Nc2ccc(C(=O)N3CCC(O)(CCC(F)(F)F)CC3)cc2)S1.
What is the InChIKey of 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide?
The InChIKey is MXKCNVDHNHQDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S2/c23-22(24,25)9-8-21(31)10-12-29(13-11-21)19(30)14-4-6-15(7-5-14)28-35(32,33)17-3-1-2-16-18(17)27-20(26)34-16/h1-7,20,27-28,31H,8-13,26H2.
What are the key properties of 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide?
2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide has a molecular weight of 530.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-hydroxy-4-(3,3,3-trifluoropropyl)piperidine-1-carbonyl]phenyl]-2,3-dihydro-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 123404014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).