[5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine

C11H19N3O4S3 — CID 155517450

IUPAC[5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine
SMILESCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(CN)s2)CC1
InChIInChI=1S/C11H19N3O4S3/c1-20(15,16)13-5-2-6-14(8-7-13)21(17,18)11-4-3-10(9-12)19-11/h3-4H,2,5-9,12H2,1H3
InChIKeyHZTCITRXLSPCPW-UHFFFAOYSA-N
MW353.49 g/mol
LogP-0.14
Rot. Bonds4

About [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine

[5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine (PubChem CID 155517450) has the molecular formula C11H19N3O4S3 and a molecular weight of 353.49 g/mol. Its IUPAC name is [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine
PubChem CID155517450
Molecular FormulaC11H19N3O4S3
Molecular Weight353.49 g/mol
Exact Mass353.05
IUPAC Name[5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine
SMILESCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(CN)s2)CC1
InChIInChI=1S/C11H19N3O4S3/c1-20(15,16)13-5-2-6-14(8-7-13)21(17,18)11-4-3-10(9-12)19-11/h3-4H,2,5-9,12H2,1H3
InChIKeyHZTCITRXLSPCPW-UHFFFAOYSA-N
XLogP-0.14
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine?
The IUPAC name of [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine (CID 155517450) is [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine.
What is the SMILES notation for [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine?
The canonical SMILES for [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine is CS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(CN)s2)CC1.
What is the InChIKey of [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine?
The InChIKey is HZTCITRXLSPCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S3/c1-20(15,16)13-5-2-6-14(8-7-13)21(17,18)11-4-3-10(9-12)19-11/h3-4H,2,5-9,12H2,1H3.
What are the key properties of [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine?
[5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine has a molecular weight of 353.49 g/mol, XLogP of -0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methylsulfonyl-1,4-diazepan-1-yl)sulfonyl]thiophen-2-yl]methanamine is sourced from PubChem (CID 155517450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).