1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane

C23H31N3O4S2 — CID 645963

IUPAC1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1)N1CCCCCC1
InChIInChI=1S/C23H31N3O4S2/c27-31(28,25-16-6-1-2-7-17-25)22-11-13-23(14-12-22)32(29,30)26-18-8-15-24(20-26)19-21-9-4-3-5-10-21/h3-5,9-14H,1-2,6-8,15-20H2
InChIKeyWUCCAZIZBNNRKS-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane

1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane (PubChem CID 645963) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane.

Molecular Properties

Compound Name1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane
PubChem CID645963
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC Name1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane
SMILESO=S(=O)(c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1)N1CCCCCC1
InChIInChI=1S/C23H31N3O4S2/c27-31(28,25-16-6-1-2-7-17-25)22-11-13-23(14-12-22)32(29,30)26-18-8-15-24(20-26)19-21-9-4-3-5-10-21/h3-5,9-14H,1-2,6-8,15-20H2
InChIKeyWUCCAZIZBNNRKS-UHFFFAOYSA-N
XLogP3.11
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Benzenesulfonyl)-4-benzylpiperazine
CID 711024
4-[2-[4-[(4-Methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 157010568
N-benzyl-N-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 51031036
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
4-(3-Benzyl-tetrahydro-pyrimidine-1-sulfonyl)-N-isobutyl-benzenesulfonamide
CID 654561
4-(benzenesulfonyl)-N-benzylpiperazine-1-carbothioamide
CID 2443926
(5S)-7-(benzenesulfonyl)-2-benzyl-2,7-diazaspiro[4.5]decane
CID 3235210
4-[2-[4-[(4-Fluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 164611763
4-[2-[4-[(2,6-Difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 164615399
4-[2-(4-Benzyl-1,1-dioxo-1,2,4-thiadiazinan-2-yl)ethyl]benzenesulfonamide
CID 164619120
4-[2-[4-[(2,4-Difluorophenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide
CID 168269208

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane?
The IUPAC name of 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane (CID 645963) is 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane.
What is the SMILES notation for 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane?
The canonical SMILES for 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane is O=S(=O)(c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1)N1CCCCCC1.
What is the InChIKey of 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane?
The InChIKey is WUCCAZIZBNNRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c27-31(28,25-16-6-1-2-7-17-25)22-11-13-23(14-12-22)32(29,30)26-18-8-15-24(20-26)19-21-9-4-3-5-10-21/h3-5,9-14H,1-2,6-8,15-20H2.
What are the key properties of 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane?
1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane has a molecular weight of 477.65 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]phenyl]sulfonylazepane is sourced from PubChem (CID 645963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).