N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide

C12H27N3O3S — CID 54999492

IUPACN-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C12H27N3O3S/c1-4-12(2)15(10-11-18-3)19(16,17)14-8-5-6-13-7-9-14/h12-13H,4-11H2,1-3H3
InChIKeyATQXJQRMOAGPBU-UHFFFAOYSA-N
MW293.43 g/mol
LogP0.27
Rot. Bonds7

About N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide

N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 54999492) has the molecular formula C12H27N3O3S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide
PubChem CID54999492
Molecular FormulaC12H27N3O3S
Molecular Weight293.43 g/mol
Exact Mass293.18
IUPAC NameN-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C12H27N3O3S/c1-4-12(2)15(10-11-18-3)19(16,17)14-8-5-6-13-7-9-14/h12-13H,4-11H2,1-3H3
InChIKeyATQXJQRMOAGPBU-UHFFFAOYSA-N
XLogP0.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide (CID 54999492) is N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide is CCC(C)N(CCOC)S(=O)(=O)N1CCCNCC1.
What is the InChIKey of N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is ATQXJQRMOAGPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3S/c1-4-12(2)15(10-11-18-3)19(16,17)14-8-5-6-13-7-9-14/h12-13H,4-11H2,1-3H3.
What are the key properties of N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide?
N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 293.43 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-(2-methoxyethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 54999492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).