1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine

C18H24N4O2S — CID 67106571

IUPAC1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(NCc3ccccc3)c(N)c2)CC1
InChIInChI=1S/C18H24N4O2S/c1-21-9-11-22(12-10-21)25(23,24)16-7-8-18(17(19)13-16)20-14-15-5-3-2-4-6-15/h2-8,13,20H,9-12,14,19H2,1H3
InChIKeyWYIMGTZEAORCSB-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.82
Rot. Bonds5

About 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine

1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine (PubChem CID 67106571) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine
PubChem CID67106571
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine
SMILESCN1CCN(S(=O)(=O)c2ccc(NCc3ccccc3)c(N)c2)CC1
InChIInChI=1S/C18H24N4O2S/c1-21-9-11-22(12-10-21)25(23,24)16-7-8-18(17(19)13-16)20-14-15-5-3-2-4-6-15/h2-8,13,20H,9-12,14,19H2,1H3
InChIKeyWYIMGTZEAORCSB-UHFFFAOYSA-N
XLogP1.82
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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1-N-propyl-4-pyrrolidin-1-ylsulfonylbenzene-1,2-diamine
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N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
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5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
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1-methyl-4-naphthalen-2-ylsulfonylpiperazine
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3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]quinoxalin-2-amine
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N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide
CID 60904104
N-benzyl-4-(4-phenylpiperazin-1-yl)sulfonylaniline
CID 90987929
5-(4-methylpiperazin-1-yl)sulfonyl-N-(2-phenylethyl)pyridin-2-amine
CID 55346524
methyl 5-(4-methylpiperazin-1-yl)sulfonyl-2-phenylmethoxybenzoate
CID 67107392
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine (CID 67106571) is 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine is CN1CCN(S(=O)(=O)c2ccc(NCc3ccccc3)c(N)c2)CC1.
What is the InChIKey of 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine?
The InChIKey is WYIMGTZEAORCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-21-9-11-22(12-10-21)25(23,24)16-7-8-18(17(19)13-16)20-14-15-5-3-2-4-6-15/h2-8,13,20H,9-12,14,19H2,1H3.
What are the key properties of 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine?
1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine has a molecular weight of 360.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-4-(4-methylpiperazin-1-yl)sulfonylbenzene-1,2-diamine is sourced from PubChem (CID 67106571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).