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

C18H25ClFN5O2S2 — CID 134523234

IUPAC5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCN2CCCNCC2)cc1F
InChIInChI=1S/C18H25ClFN5O2S2/c19-14-12-17(29(26,27)24-18-23-7-11-28-18)15(20)13-16(14)22-5-1-2-8-25-9-3-4-21-6-10-25/h7,11-13,21-22H,1-6,8-10H2,(H,23,24)
InChIKeyHHNIPVJOESGKCO-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.22
Rot. Bonds9

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

5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134523234) has the molecular formula C18H25ClFN5O2S2 and a molecular weight of 462.02 g/mol. Its IUPAC name is 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134523234
Molecular FormulaC18H25ClFN5O2S2
Molecular Weight462.02 g/mol
Exact Mass461.11
IUPAC Name5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCN2CCCNCC2)cc1F
InChIInChI=1S/C18H25ClFN5O2S2/c19-14-12-17(29(26,27)24-18-23-7-11-28-18)15(20)13-16(14)22-5-1-2-8-25-9-3-4-21-6-10-25/h7,11-13,21-22H,1-6,8-10H2,(H,23,24)
InChIKeyHHNIPVJOESGKCO-UHFFFAOYSA-N
XLogP3.22
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.22
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 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134523234) is 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCCN2CCCNCC2)cc1F.
What is the InChIKey of 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HHNIPVJOESGKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN5O2S2/c19-14-12-17(29(26,27)24-18-23-7-11-28-18)15(20)13-16(14)22-5-1-2-8-25-9-3-4-21-6-10-25/h7,11-13,21-22H,1-6,8-10H2,(H,23,24).
What are the key properties of 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 462.02 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134523234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).