N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide

C14H18Cl2N2O3S — CID 3688338

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C14H18Cl2N2O3S/c15-10-14(19)17-13-9-11(5-6-12(13)16)22(20,21)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2,(H,17,19)
InChIKeyMPNCJFUFNVEQEC-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.08
Rot. Bonds4

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide (PubChem CID 3688338) has the molecular formula C14H18Cl2N2O3S and a molecular weight of 365.28 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide
PubChem CID3688338
Molecular FormulaC14H18Cl2N2O3S
Molecular Weight365.28 g/mol
Exact Mass364.04
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide
SMILESO=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C14H18Cl2N2O3S/c15-10-14(19)17-13-9-11(5-6-12(13)16)22(20,21)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2,(H,17,19)
InChIKeyMPNCJFUFNVEQEC-UHFFFAOYSA-N
XLogP3.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide (CID 3688338) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide is O=C(CCl)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide?
The InChIKey is MPNCJFUFNVEQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3S/c15-10-14(19)17-13-9-11(5-6-12(13)16)22(20,21)18-7-3-1-2-4-8-18/h5-6,9H,1-4,7-8,10H2,(H,17,19).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide has a molecular weight of 365.28 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-chloroacetamide is sourced from PubChem (CID 3688338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).