methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate

C19H25N3O4S — CID 2810188

IUPACmethyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)n1C
InChIInChI=1S/C19H25N3O4S/c1-20-17(19(23)26-2)9-10-18(20)27(24,25)22-12-6-11-21(13-14-22)15-16-7-4-3-5-8-16/h3-5,7-10H,6,11-15H2,1-2H3
InChIKeyGJMSGCMHXPRQAI-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.71
Rot. Bonds5

About methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate

methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate (PubChem CID 2810188) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate
PubChem CID2810188
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namemethyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)n1C
InChIInChI=1S/C19H25N3O4S/c1-20-17(19(23)26-2)9-10-18(20)27(24,25)22-12-6-11-21(13-14-22)15-16-7-4-3-5-8-16/h3-5,7-10H,6,11-15H2,1-2H3
InChIKeyGJMSGCMHXPRQAI-UHFFFAOYSA-N
XLogP1.71
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate (CID 2810188) is methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)n1C.
What is the InChIKey of methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is GJMSGCMHXPRQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-20-17(19(23)26-2)9-10-18(20)27(24,25)22-12-6-11-21(13-14-22)15-16-7-4-3-5-8-16/h3-5,7-10H,6,11-15H2,1-2H3.
What are the key properties of methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate?
methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2810188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).