1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide

C31H32F2N4O5S2 — CID 172880286

About 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide

1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide (PubChem CID 172880286) has the molecular formula C31H32F2N4O5S2 and a molecular weight of 642.75 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
• PubChem CID: 172880286
• Molecular Formula: C31H32F2N4O5S2
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.18
• IUPAC Name: 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
• SMILES: COc1c(F)ccc(C(=O)Nc2ccc3nc(NC(=O)C4CCCN(S(=O)(=O)c5ccc(C(C)(C)C)cc5)C4)sc3c2)c1F
• InChI: InChI=1S/C31H32F2N4O5S2/c1-31(2,3)19-7-10-21(11-8-19)44(40,41)37-15-5-6-18(17-37)28(38)36-30-35-24-14-9-20(16-25(24)43-30)34-29(39)22-12-13-23(32)27(42-4)26(22)33/h7-14,16,18H,5-6,15,17H2,1-4H3,(H,34,39)(H,35,36,38)
• InChIKey: GSTJMFOSTOKEPM-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 117.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide?

The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide (CID 172880286) is 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide?

The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide is COc1c(F)ccc(C(=O)Nc2ccc3nc(NC(=O)C4CCCN(S(=O)(=O)c5ccc(C(C)(C)C)cc5)C4)sc3c2)c1F.

What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide?

The InChIKey is GSTJMFOSTOKEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O5S2/c1-31(2,3)19-7-10-21(11-8-19)44(40,41)37-15-5-6-18(17-37)28(38)36-30-35-24-14-9-20(16-25(24)43-30)34-29(39)22-12-13-23(32)27(42-4)26(22)33/h7-14,16,18H,5-6,15,17H2,1-4H3,(H,34,39)(H,35,36,38).

What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide?

1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 642.75 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)sulfonyl-N-[6-[(2,4-difluoro-3-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 172880286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).