4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide

C17H19Cl2FN4O2S — CID 118326980

IUPAC4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)ccc1F
InChIInChI=1S/C17H19Cl2FN4O2S/c1-12-9-13(3-4-16(12)20)22-27(25,26)24-6-2-5-23(7-8-24)17-14(18)10-21-11-15(17)19/h3-4,9-11,22H,2,5-8H2,1H3
InChIKeyLYMPLLLBXMJOPX-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.70
Rot. Bonds4

About 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide

4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide (PubChem CID 118326980) has the molecular formula C17H19Cl2FN4O2S and a molecular weight of 433.34 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide
PubChem CID118326980
Molecular FormulaC17H19Cl2FN4O2S
Molecular Weight433.34 g/mol
Exact Mass432.06
IUPAC Name4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide
SMILESCc1cc(NS(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)ccc1F
InChIInChI=1S/C17H19Cl2FN4O2S/c1-12-9-13(3-4-16(12)20)22-27(25,26)24-6-2-5-23(7-8-24)17-14(18)10-21-11-15(17)19/h3-4,9-11,22H,2,5-8H2,1H3
InChIKeyLYMPLLLBXMJOPX-UHFFFAOYSA-N
XLogP3.70
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide (CID 118326980) is 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide is Cc1cc(NS(=O)(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)ccc1F.
What is the InChIKey of 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is LYMPLLLBXMJOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2FN4O2S/c1-12-9-13(3-4-16(12)20)22-27(25,26)24-6-2-5-23(7-8-24)17-14(18)10-21-11-15(17)19/h3-4,9-11,22H,2,5-8H2,1H3.
What are the key properties of 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide?
4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 433.34 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-pyridinyl)-N-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 118326980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).