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

C21H21ClF3N5O2S2 — CID 135325235

IUPAC3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN[C@H]1CCN(c2cc(C(F)(F)F)ccc2Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=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
InChIKeyVYFXAYCZXGNMKB-AWEZNQCLSA-N
MW532.01 g/mol
LogP5.16
Rot. Bonds7

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 Name3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID135325235
Molecular FormulaC21H21ClF3N5O2S2
Molecular Weight532.01 g/mol
Exact Mass531.08
IUPAC Name3-chloro-4-[2-[(3S)-3-(methylamino)pyrrolidin-1-yl]-4-(trifluoromethyl)anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCN[C@H]1CCN(c2cc(C(F)(F)F)ccc2Nc2ccc(S(=O)(=O)Nc3cscn3)cc2Cl)C1
InChIInChI=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
InChIKeyVYFXAYCZXGNMKB-AWEZNQCLSA-N
XLogP5.16
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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).