N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide

C13H21N3O4S — CID 62147420

IUPACN-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide
SMILESCCCNc1cc(S(=O)(=O)NCC2COCCO2)ccn1
InChIInChI=1S/C13H21N3O4S/c1-2-4-14-13-8-12(3-5-15-13)21(17,18)16-9-11-10-19-6-7-20-11/h3,5,8,11,16H,2,4,6-7,9-10H2,1H3,(H,14,15)
InChIKeyLJRXVUVXQBDGNX-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.60
Rot. Bonds7

About N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide

N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide (PubChem CID 62147420) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide
PubChem CID62147420
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide
SMILESCCCNc1cc(S(=O)(=O)NCC2COCCO2)ccn1
InChIInChI=1S/C13H21N3O4S/c1-2-4-14-13-8-12(3-5-15-13)21(17,18)16-9-11-10-19-6-7-20-11/h3,5,8,11,16H,2,4,6-7,9-10H2,1H3,(H,14,15)
InChIKeyLJRXVUVXQBDGNX-UHFFFAOYSA-N
XLogP0.60
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)benzenesulfonamide
CID 62146549
N-(1,4-dioxan-2-ylmethyl)-3-(propylamino)pyridine-2-sulfonamide
CID 103304982
N-[(1-methylpyrrolidin-3-yl)methyl]-2-(propylamino)pyridine-4-sulfonamide
CID 62146336
2-(methylamino)-N-(oxolan-2-ylmethyl)pyridine-4-sulfonamide
CID 55043942
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(propylamino)pyridine-4-sulfonamide
CID 106407859
4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80797541
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-(propylamino)pyridine-4-sulfonamide
CID 106376666
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
2-(propylamino)-N-(pyridin-4-ylmethyl)pyridine-4-sulfonamide
CID 62148405
N-(dicyclopropylmethyl)-2-(propylamino)pyridine-4-sulfonamide
CID 62152445
N-(4-hydroxycyclohexyl)-2-(propylamino)pyridine-4-sulfonamide
CID 62150249
N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106016635

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide (CID 62147420) is N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide is CCCNc1cc(S(=O)(=O)NCC2COCCO2)ccn1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide?
The InChIKey is LJRXVUVXQBDGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-2-4-14-13-8-12(3-5-15-13)21(17,18)16-9-11-10-19-6-7-20-11/h3,5,8,11,16H,2,4,6-7,9-10H2,1H3,(H,14,15).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide?
N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide has a molecular weight of 315.40 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-2-(propylamino)pyridine-4-sulfonamide is sourced from PubChem (CID 62147420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).