N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide

C14H29N3O3S — CID 51080467

IUPACN,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C14H29N3O3S/c1-3-16(4-2)21(18,19)17-9-6-8-15(10-11-17)13-14-7-5-12-20-14/h14H,3-13H2,1-2H3
InChIKeyGVIKTDBCMOIFEO-UHFFFAOYSA-N
MW319.47 g/mol
LogP0.76
Rot. Bonds6

About N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide

N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 51080467) has the molecular formula C14H29N3O3S and a molecular weight of 319.47 g/mol. Its IUPAC name is N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide
PubChem CID51080467
Molecular FormulaC14H29N3O3S
Molecular Weight319.47 g/mol
Exact Mass319.19
IUPAC NameN,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C14H29N3O3S/c1-3-16(4-2)21(18,19)17-9-6-8-15(10-11-17)13-14-7-5-12-20-14/h14H,3-13H2,1-2H3
InChIKeyGVIKTDBCMOIFEO-UHFFFAOYSA-N
XLogP0.76
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide (CID 51080467) is N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is GVIKTDBCMOIFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3S/c1-3-16(4-2)21(18,19)17-9-6-8-15(10-11-17)13-14-7-5-12-20-14/h14H,3-13H2,1-2H3.
What are the key properties of N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide?
N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 319.47 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(oxolan-2-ylmethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 51080467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).