4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide

C15H21ClFN5OS2 — CID 145336069

IUPAC4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESNCCNCCCCNc1cc(F)c(S(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C15H21ClFN5OS2/c16-11-9-14(25(23)22-15-21-7-8-24-15)12(17)10-13(11)20-5-2-1-4-19-6-3-18/h7-10,19-20H,1-6,18H2,(H,21,22)
InChIKeyHFMRHNHDFOTOAM-UHFFFAOYSA-N
MW405.95 g/mol
LogP2.81
Rot. Bonds11

About 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide

4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide (PubChem CID 145336069) has the molecular formula C15H21ClFN5OS2 and a molecular weight of 405.95 g/mol. Its IUPAC name is 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
PubChem CID145336069
Molecular FormulaC15H21ClFN5OS2
Molecular Weight405.95 g/mol
Exact Mass405.09
IUPAC Name4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESNCCNCCCCNc1cc(F)c(S(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C15H21ClFN5OS2/c16-11-9-14(25(23)22-15-21-7-8-24-15)12(17)10-13(11)20-5-2-1-4-19-6-3-18/h7-10,19-20H,1-6,18H2,(H,21,22)
InChIKeyHFMRHNHDFOTOAM-UHFFFAOYSA-N
XLogP2.81
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.95
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 129257903
5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 166786071
5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 155072684
N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine
CID 129258181
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
N-[(2S)-2-aminopropyl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092240
4-[[(7S)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(7R)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159627078
4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251761
(3R)-1-N-[4-[2-chloro-5-fluoro-4-[[(5-fluoro-1,3-thiazol-2-yl)amino]methylsulfinyl]anilino]butyl]butane-1,3-diamine
CID 129258073
4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162073504
2-[3-[5-chloro-2-[2,5-difluoro-4-(1,3-thiazol-2-ylsulfinamoyl)phenoxy]phenyl]propylamino]acetic acid
CID 145039281
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The IUPAC name of 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide (CID 145336069) is 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide.
What is the SMILES notation for 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The canonical SMILES for 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide is NCCNCCCCNc1cc(F)c(S(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The InChIKey is HFMRHNHDFOTOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN5OS2/c16-11-9-14(25(23)22-15-21-7-8-24-15)12(17)10-13(11)20-5-2-1-4-19-6-3-18/h7-10,19-20H,1-6,18H2,(H,21,22).
What are the key properties of 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide?
4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide has a molecular weight of 405.95 g/mol, XLogP of 2.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide is sourced from PubChem (CID 145336069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).