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

C19H27ClFN5O2S2 — CID 155072684

IUPAC5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESO=S(Nc1nccs1)c1cc(Cl)c(NCCCCN2CCCNCC2CO)cc1F
InChIInChI=1S/C19H27ClFN5O2S2/c20-15-10-18(30(28)25-19-24-6-9-29-19)16(21)11-17(15)23-5-1-2-7-26-8-3-4-22-12-14(26)13-27/h6,9-11,14,22-23,27H,1-5,7-8,12-13H2,(H,24,25)
InChIKeyNQSIMWVOBCTYCU-UHFFFAOYSA-N
MW476.04 g/mol
LogP2.92
Rot. Bonds10

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

5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide (PubChem CID 155072684) has the molecular formula C19H27ClFN5O2S2 and a molecular weight of 476.04 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
PubChem CID155072684
Molecular FormulaC19H27ClFN5O2S2
Molecular Weight476.04 g/mol
Exact Mass475.13
IUPAC Name5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
SMILESO=S(Nc1nccs1)c1cc(Cl)c(NCCCCN2CCCNCC2CO)cc1F
InChIInChI=1S/C19H27ClFN5O2S2/c20-15-10-18(30(28)25-19-24-6-9-29-19)16(21)11-17(15)23-5-1-2-7-26-8-3-4-22-12-14(26)13-27/h6,9-11,14,22-23,27H,1-5,7-8,12-13H2,(H,24,25)
InChIKeyNQSIMWVOBCTYCU-UHFFFAOYSA-N
XLogP2.92
TPSA89.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 52.92
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-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 129257903
4-[4-(2-aminoethylamino)butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 145336069
5-chloro-2-fluoro-4-[2-(1-methylpiperidin-4-yl)ethylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide
CID 166786071
5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523234
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
N-[(3S)-azepan-3-yl]-N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092394
5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129243510
4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523842
N'-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylamino)sulfanylphenyl]-N-(piperidin-3-ylmethyl)pentane-1,5-diamine
CID 134536330
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
(2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 129257897

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The IUPAC name of 5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide (CID 155072684) is 5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide is O=S(Nc1nccs1)c1cc(Cl)c(NCCCCN2CCCNCC2CO)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide?
The InChIKey is NQSIMWVOBCTYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN5O2S2/c20-15-10-18(30(28)25-19-24-6-9-29-19)16(21)11-17(15)23-5-1-2-7-26-8-3-4-22-12-14(26)13-27/h6,9-11,14,22-23,27H,1-5,7-8,12-13H2,(H,24,25).
What are the key properties of 5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide?
5-chloro-2-fluoro-4-[4-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide has a molecular weight of 476.04 g/mol, XLogP of 2.92, 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-[2-(hydroxymethyl)-1,4-diazepan-1-yl]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfinamide is sourced from PubChem (CID 155072684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).