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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Related Compounds

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-1H-pyrrole-3-sulfonyl chloride
CID 115562674
5-[3-(methoxymethyl)piperidine-1-carbonyl]-1H-pyrrole-3-sulfonyl chloride
CID 106589847
(3-amino-1H-pyrazol-5-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283705
5-(2-methylazepane-1-carbonyl)-1H-pyrrole-3-sulfonyl chloride
CID 65366989
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
CID 18108104
(4,4-dimethylazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 79005614
(4-chloro-1H-pyrrol-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706740
[4-[[(1S)-3,3-dimethyl-1-oxo-1,4-thiazinan-4-yl]sulfonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 99789534
[4-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134018876
N-pentyl-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 35288257
N-(1-amino-2-methylpropan-2-yl)-5-(pyrrolidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 119975801
[4-(4-ethylpiperazin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 134006724

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).