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

C17H23ClFN5O2S2 — CID 129251785

IUPAC5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCN[C@H]2CCNC2)cc1F
InChIInChI=1S/C17H23ClFN5O2S2/c18-13-9-16(28(25,26)24-17-23-7-8-27-17)14(19)10-15(13)22-5-2-1-4-21-12-3-6-20-11-12/h7-10,12,20-22H,1-6,11H2,(H,23,24)/t12-/m0/s1
InChIKeyHPFLVLMSTDQGJM-LBPRGKRZSA-N
MW447.99 g/mol
LogP2.88
Rot. Bonds10

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

5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129251785) has the molecular formula C17H23ClFN5O2S2 and a molecular weight of 447.99 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID129251785
Molecular FormulaC17H23ClFN5O2S2
Molecular Weight447.99 g/mol
Exact Mass447.10
IUPAC Name5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCN[C@H]2CCNC2)cc1F
InChIInChI=1S/C17H23ClFN5O2S2/c18-13-9-16(28(25,26)24-17-23-7-8-27-17)14(19)10-15(13)22-5-2-1-4-21-12-3-6-20-11-12/h7-10,12,20-22H,1-6,11H2,(H,23,24)/t12-/m0/s1
InChIKeyHPFLVLMSTDQGJM-LBPRGKRZSA-N
XLogP2.88
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-4-[[(8R)-6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 91666645
Nav1.7-IN-3
CID 118112300
5-chloro-2-fluoro-4-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109014
5-chloro-2-fluoro-4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109161
5-chloro-4-[[(8S)-6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109201
5-chloro-4-[(6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109302
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(5-methyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 118109319
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109356
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)benzenesulfonamide
CID 118109371
5-chloro-2-fluoro-4-(1,2,3,4,6,7,8,9-octahydroquinolizin-9a-ylmethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118112295
5-chloro-2-fluoro-4-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethylamino)-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 118121135
4-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-2-(methylamino)propyl]amino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454767

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 129251785) is 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCN[C@H]2CCNC2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HPFLVLMSTDQGJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23ClFN5O2S2/c18-13-9-16(28(25,26)24-17-23-7-8-27-17)14(19)10-15(13)22-5-2-1-4-21-12-3-6-20-11-12/h7-10,12,20-22H,1-6,11H2,(H,23,24)/t12-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 447.99 g/mol, XLogP of 2.88, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129251785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).