5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride

C13H19ClN2O3S — CID 65366942

IUPAC5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
SMILESCC1(C)CCCN(C(=O)c2cc(S(=O)(=O)Cl)c[nH]2)CC1
InChIInChI=1S/C13H19ClN2O3S/c1-13(2)4-3-6-16(7-5-13)12(17)11-8-10(9-15-11)20(14,18)19/h8-9,15H,3-7H2,1-2H3
InChIKeyOYHTZJZTRPXGKZ-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.59
Rot. Bonds2

About 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride

5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride (PubChem CID 65366942) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
PubChem CID65366942
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
SMILESCC1(C)CCCN(C(=O)c2cc(S(=O)(=O)Cl)c[nH]2)CC1
InChIInChI=1S/C13H19ClN2O3S/c1-13(2)4-3-6-16(7-5-13)12(17)11-8-10(9-15-11)20(14,18)19/h8-9,15H,3-7H2,1-2H3
InChIKeyOYHTZJZTRPXGKZ-UHFFFAOYSA-N
XLogP2.59
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The IUPAC name of 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride (CID 65366942) is 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride is CC1(C)CCCN(C(=O)c2cc(S(=O)(=O)Cl)c[nH]2)CC1.
What is the InChIKey of 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The InChIKey is OYHTZJZTRPXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-13(2)4-3-6-16(7-5-13)12(17)11-8-10(9-15-11)20(14,18)19/h8-9,15H,3-7H2,1-2H3.
What are the key properties of 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride has a molecular weight of 318.83 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 65366942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).