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

C16H23ClFN5O2S2 — CID 129251761

IUPAC4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(CCN)CCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C16H23ClFN5O2S2/c1-23(8-4-19)7-3-2-5-20-14-11-13(18)15(10-12(14)17)27(24,25)22-16-21-6-9-26-16/h6,9-11,20H,2-5,7-8,19H2,1H3,(H,21,22)
InChIKeySVBRXXCPARGXSP-UHFFFAOYSA-N
MW435.98 g/mol
LogP2.82
Rot. Bonds11

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

4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129251761) has the molecular formula C16H23ClFN5O2S2 and a molecular weight of 435.98 g/mol. Its IUPAC name is 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID129251761
Molecular FormulaC16H23ClFN5O2S2
Molecular Weight435.98 g/mol
Exact Mass435.10
IUPAC Name4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(CCN)CCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C16H23ClFN5O2S2/c1-23(8-4-19)7-3-2-5-20-14-11-13(18)15(10-12(14)17)27(24,25)22-16-21-6-9-26-16/h6,9-11,20H,2-5,7-8,19H2,1H3,(H,21,22)
InChIKeySVBRXXCPARGXSP-UHFFFAOYSA-N
XLogP2.82
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 129251761) is 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(CCN)CCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is SVBRXXCPARGXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN5O2S2/c1-23(8-4-19)7-3-2-5-20-14-11-13(18)15(10-12(14)17)27(24,25)22-16-21-6-9-26-16/h6,9-11,20H,2-5,7-8,19H2,1H3,(H,21,22).
What are the key properties of 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 435.98 g/mol, XLogP of 2.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129251761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).