3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H21ClF3N5O2S2 — CID 135325235

About 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 135325235) has the molecular formula C21H21ClF3N5O2S2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 135325235
• Molecular Formula: C21H21ClF3N5O2S2
• Molecular Weight: 532.01 g/mol
• Exact Mass: 531.08
• IUPAC Name: 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: CN[C@H]1CCN(c2cc(C(F)(F)F)ccc2Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)C1
• InChI: InChI=1S/C21H21ClF3N5O2S2/c1-26-14-6-7-30(10-14)19-8-13(21(23,24)25)2-4-18(19)28-17-5-3-15(9-16(17)22)34(31,32)29-20-11-33-12-27-20/h2-5,8-9,11-12,14,26,28-29H,6-7,10H2,1H3/t14-/m0/s1
• InChIKey: VYFXAYCZXGNMKB-AWEZNQCLSA-N
• XLogP: 5.16
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.01
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 135325235) is 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is CN[C@H]1CCN(c2cc(C(F)(F)F)ccc2Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)C1.

What is the InChIKey of 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is VYFXAYCZXGNMKB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClF3N5O2S2/c1-26-14-6-7-30(10-14)19-8-13(21(23,24)25)2-4-18(19)28-17-5-3-15(9-16(17)22)34(31,32)29-20-11-33-12-27-20/h2-5,8-9,11-12,14,26,28-29H,6-7,10H2,1H3/t14-/m0/s1.

What are the key properties of 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?

3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 532.01 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 135325235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).