4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide

C22H29N3O4S2 — CID 647278

IUPAC4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide
SMILESO=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H29N3O4S2/c26-30(27,23-20-9-4-5-10-20)21-11-13-22(14-12-21)31(28,29)25-16-6-15-24(18-25)17-19-7-2-1-3-8-19/h1-3,7-8,11-14,20,23H,4-6,9-10,15-18H2
InChIKeyVNUPNLHCYRJBBT-UHFFFAOYSA-N
MW463.63 g/mol
LogP2.76
Rot. Bonds7

About 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide

4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide (PubChem CID 647278) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide
PubChem CID647278
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide
SMILESO=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C22H29N3O4S2/c26-30(27,23-20-9-4-5-10-20)21-11-13-22(14-12-21)31(28,29)25-16-6-15-24(18-25)17-19-7-2-1-3-8-19/h1-3,7-8,11-14,20,23H,4-6,9-10,15-18H2
InChIKeyVNUPNLHCYRJBBT-UHFFFAOYSA-N
XLogP2.76
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 4794396
N1-(1-Benzyl-4-piperidyl)-4-cyanobenzene-1-sulfonamide
CID 563196
1-[4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-benzenesulfonyl]-azepane
CID 645963
1-Benzyl-3-[4-(3-methyl-piperidine-1-sulfonyl)-benzenesulfonyl]-hexahydro-pyrimidine
CID 650574
4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-N-isobutyl-benzenesulfonamide
CID 654561
N-(1-benzylpiperidin-4-yl)-3,4-difluorobenzene-1-sulfonamide
CID 2384883
4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide
CID 2443926
N-Benzyl-4-{[4-(2-cyanoethyl)piperazin-1-YL]sulfonyl}benzene-1-sulfonamide
CID 4117900
4-Methoxy-N-[3-(4-benzyl-piperazin-1-yl)-propyl]-benzenesulfonamide
CID 14748689
4-[2-(4-Benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide
CID 164619120
N-Phenethyl-4-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 654744
N-Benzyl-4-(piperidine-1-sulfonyl)-benzenesulfonamide
CID 653040

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide?
The IUPAC name of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide (CID 647278) is 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide.
What is the SMILES notation for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide?
The canonical SMILES for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide is O=S(=O)(NC1CCCC1)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide?
The InChIKey is VNUPNLHCYRJBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c26-30(27,23-20-9-4-5-10-20)21-11-13-22(14-12-21)31(28,29)25-16-6-15-24(18-25)17-19-7-2-1-3-8-19/h1-3,7-8,11-14,20,23H,4-6,9-10,15-18H2.
What are the key properties of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide?
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N-cyclopentylbenzenesulfonamide has a molecular weight of 463.63 g/mol, XLogP of 2.76, 7 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-cyclopentylbenzenesulfonamide is sourced from PubChem (CID 647278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).