1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane

C13H21N5O4S — CID 154583464

IUPAC1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane
SMILESCOc1nc(OC)nc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1
InChIInChI=1S/C13H21N5O4S/c1-21-12-14-11(15-13(16-12)22-2)17-6-3-7-18(9-8-17)23(19,20)10-4-5-10/h10H,3-9H2,1-2H3
InChIKeySCMHMQQXKKUIFI-UHFFFAOYSA-N
MW343.41 g/mol
LogP-0.11
Rot. Bonds5

About 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane

1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane (PubChem CID 154583464) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane
PubChem CID154583464
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC Name1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane
SMILESCOc1nc(OC)nc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1
InChIInChI=1S/C13H21N5O4S/c1-21-12-14-11(15-13(16-12)22-2)17-6-3-7-18(9-8-17)23(19,20)10-4-5-10/h10H,3-9H2,1-2H3
InChIKeySCMHMQQXKKUIFI-UHFFFAOYSA-N
XLogP-0.11
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane?
The IUPAC name of 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane (CID 154583464) is 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane is COc1nc(OC)nc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1.
What is the InChIKey of 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane?
The InChIKey is SCMHMQQXKKUIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-21-12-14-11(15-13(16-12)22-2)17-6-3-7-18(9-8-17)23(19,20)10-4-5-10/h10H,3-9H2,1-2H3.
What are the key properties of 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane?
1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane has a molecular weight of 343.41 g/mol, XLogP of -0.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylsulfonyl-4-(4,6-dimethoxy-1,3,5-triazin-2-yl)-1,4-diazepane is sourced from PubChem (CID 154583464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).