(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C17H16Cl2FN3O3S — CID 35605837

IUPAC(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESO=C(c1nc(Cl)ccc1Cl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H16Cl2FN3O3S/c18-14-6-7-15(19)21-16(14)17(24)22-8-1-9-23(11-10-22)27(25,26)13-4-2-12(20)3-5-13/h2-7H,1,8-11H2
InChIKeyHNSPNCMNZMTQBU-UHFFFAOYSA-N
MW432.30 g/mol
LogP3.06
Rot. Bonds3

About (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone

(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 35605837) has the molecular formula C17H16Cl2FN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID35605837
Molecular FormulaC17H16Cl2FN3O3S
Molecular Weight432.30 g/mol
Exact Mass431.03
IUPAC Name(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESO=C(c1nc(Cl)ccc1Cl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H16Cl2FN3O3S/c18-14-6-7-15(19)21-16(14)17(24)22-8-1-9-23(11-10-22)27(25,26)13-4-2-12(20)3-5-13/h2-7H,1,8-11H2
InChIKeyHNSPNCMNZMTQBU-UHFFFAOYSA-N
XLogP3.06
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 24596233
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
(5-chlorothiophen-2-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 7921522
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 119696003
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
2-chloro-4-[[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]sulfonyl]benzonitrile
CID 78876772
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130
2-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenoxy]acetamide
CID 24552281

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 35605837) is (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is O=C(c1nc(Cl)ccc1Cl)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is HNSPNCMNZMTQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3O3S/c18-14-6-7-15(19)21-16(14)17(24)22-8-1-9-23(11-10-22)27(25,26)13-4-2-12(20)3-5-13/h2-7H,1,8-11H2.
What are the key properties of (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 432.30 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 35605837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).