5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride

C12H17ClN2O3S — CID 65366989

IUPAC5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
SMILESCC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C12H17ClN2O3S/c1-9-5-3-2-4-6-15(9)12(16)11-7-10(8-14-11)19(13,17)18/h7-9,14H,2-6H2,1H3
InChIKeyBHDNMILMCGXBCZ-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.35
Rot. Bonds2

About 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride

5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride (PubChem CID 65366989) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
PubChem CID65366989
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
SMILESCC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)c[nH]1
InChIInChI=1S/C12H17ClN2O3S/c1-9-5-3-2-4-6-15(9)12(16)11-7-10(8-14-11)19(13,17)18/h7-9,14H,2-6H2,1H3
InChIKeyBHDNMILMCGXBCZ-UHFFFAOYSA-N
XLogP2.35
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The IUPAC name of 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride (CID 65366989) is 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride.
What is the SMILES notation for 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The canonical SMILES for 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride is CC1CCCCCN1C(=O)c1cc(S(=O)(=O)Cl)c[nH]1.
What is the InChIKey of 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
The InChIKey is BHDNMILMCGXBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-9-5-3-2-4-6-15(9)12(16)11-7-10(8-14-11)19(13,17)18/h7-9,14H,2-6H2,1H3.
What are the key properties of 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride?
5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride has a molecular weight of 304.80 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride is sourced from PubChem (CID 65366989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).