(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone

C23H30N3O4S+ — CID 2496345

IUPAC(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H29N3O4S/c1-19-7-8-21(17-22(19)31(28,29)26-13-15-30-16-14-26)23(27)25-11-9-24(10-12-25)18-20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3/p+1
InChIKeyLKBBZGLHTKCORT-UHFFFAOYSA-O
MW444.58 g/mol
LogP0.56
Rot. Bonds5

About (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone

(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 2496345) has the molecular formula C23H30N3O4S+ and a molecular weight of 444.58 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
PubChem CID2496345
Molecular FormulaC23H30N3O4S+
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone
SMILESCc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C23H29N3O4S/c1-19-7-8-21(17-22(19)31(28,29)26-13-15-30-16-14-26)23(27)25-11-9-24(10-12-25)18-20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3/p+1
InChIKeyLKBBZGLHTKCORT-UHFFFAOYSA-O
XLogP0.56
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2336694
1-(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)piperidine-4-carbonitrile
CID 49064589
5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-methylbenzenesulfonamide
CID 9092845
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 1087746
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
(4-methylpiperazin-4-ium-1-yl)-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2390804
N-(2-benzylphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 5161786
(4-ethyl-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 43058655
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097
N-benzyl-N-(furan-2-ylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 37429678
1-benzyl-4-(2,3,4-trimethylphenyl)sulfonylpiperazin-1-ium
CID 6980440
N-(1-benzylpiperidin-4-yl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 24981031

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone (CID 2496345) is (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone is Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone?
The InChIKey is LKBBZGLHTKCORT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O4S/c1-19-7-8-21(17-22(19)31(28,29)26-13-15-30-16-14-26)23(27)25-11-9-24(10-12-25)18-20-5-3-2-4-6-20/h2-8,17H,9-16,18H2,1H3/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone?
(4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 444.58 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-(4-methyl-3-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 2496345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).