4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide

C21H29N3O4S2 — CID 654561

IUPAC4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H29N3O4S2/c1-18(2)15-22-29(25,26)20-9-11-21(12-10-20)30(27,28)24-14-6-13-23(17-24)16-19-7-4-3-5-8-19/h3-5,7-12,18,22H,6,13-17H2,1-2H3
InChIKeyYDSLWZZWJVVYJF-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.47
Rot. Bonds8

About 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide

4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 654561) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID654561
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Name4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H29N3O4S2/c1-18(2)15-22-29(25,26)20-9-11-21(12-10-20)30(27,28)24-14-6-13-23(17-24)16-19-7-4-3-5-8-19/h3-5,7-12,18,22H,6,13-17H2,1-2H3
InChIKeyYDSLWZZWJVVYJF-UHFFFAOYSA-N
XLogP2.47
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-[(4-Methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 157010568
4-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 9207921
N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4794396
N-[3-(3,4-dihydroisoquinolin-2(1H)-yl)propyl]benzenesulfonamide
CID 23111951
N-benzyl-N-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 51031036
1-[4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-benzenesulfonyl]-azepane
CID 645963
4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-N-cyclopentyl-benzenesulfonamide
CID 647278
1-Benzyl-3-[4-(3-methyl-piperidine-1-sulfonyl)-benzenesulfonyl]-hexahydro-pyrimidine
CID 650574
N-(1-benzylpiperidin-4-yl)-3,4-difluorobenzene-1-sulfonamide
CID 2384883
N-benzyl-4-(4-fluorobenzenesulfonyl)piperazine-1-carbothioamide
CID 2442071
N-benzyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2442236
4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide
CID 2443926

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide (CID 654561) is 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is YDSLWZZWJVVYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-18(2)15-22-29(25,26)20-9-11-21(12-10-20)30(27,28)24-14-6-13-23(17-24)16-19-7-4-3-5-8-19/h3-5,7-12,18,22H,6,13-17H2,1-2H3.
What are the key properties of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide?
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 451.61 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 654561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).