5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

C22H25ClFN5O2S2 — CID 160829238

IUPAC5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCc1ccc(Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c(N2CC[C@H](N(C)C)C2)c1
InChIInChI=1S/C22H25ClFN5O2S2/c1-14-4-5-18(20(8-14)29-7-6-15(11-29)28(2)3)26-19-10-17(24)21(9-16(19)23)33(30,31)27-22-12-32-13-25-22/h4-5,8-10,12-13,15,26-27H,6-7,11H2,1-3H3/t15-/m0/s1
InChIKeySGOSADVUOJTTDG-HNNXBMFYSA-N
MW510.06 g/mol
LogP4.93
Rot. Bonds7

About 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 160829238) has the molecular formula C22H25ClFN5O2S2 and a molecular weight of 510.06 g/mol. Its IUPAC name is 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID160829238
Molecular FormulaC22H25ClFN5O2S2
Molecular Weight510.06 g/mol
Exact Mass509.11
IUPAC Name5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCc1ccc(Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c(N2CC[C@H](N(C)C)C2)c1
InChIInChI=1S/C22H25ClFN5O2S2/c1-14-4-5-18(20(8-14)29-7-6-15(11-29)28(2)3)26-19-10-17(24)21(9-16(19)23)33(30,31)27-22-12-32-13-25-22/h4-5,8-10,12-13,15,26-27H,6-7,11H2,1-3H3/t15-/m0/s1
InChIKeySGOSADVUOJTTDG-HNNXBMFYSA-N
XLogP4.93
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.06
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 160829238) is 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is Cc1ccc(Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)c(N2CC[C@H](N(C)C)C2)c1.
What is the InChIKey of 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is SGOSADVUOJTTDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClFN5O2S2/c1-14-4-5-18(20(8-14)29-7-6-15(11-29)28(2)3)26-19-10-17(24)21(9-16(19)23)33(30,31)27-22-12-32-13-25-22/h4-5,8-10,12-13,15,26-27H,6-7,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 510.06 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-methylanilino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 160829238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).