4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide

C30H34N6O4S — CID 171481884

IUPAC4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCN(C(=O)C#N)CC3)cc2NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C30H34N6O4S/c1-22(2)33-11-13-34(14-12-33)28-10-8-25(30(38)36-17-15-35(16-18-36)29(37)21-31)20-27(28)32-41(39,40)26-9-7-23-5-3-4-6-24(23)19-26/h3-10,19-20,22,32H,11-18H2,1-2H3
InChIKeyZMSXXPMSIFIKIU-UHFFFAOYSA-N
MW574.71 g/mol
LogP2.98
Rot. Bonds6

About 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide

4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide (PubChem CID 171481884) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide.

Molecular Properties

Compound Name4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide
PubChem CID171481884
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC Name4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCN(C(=O)C#N)CC3)cc2NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C30H34N6O4S/c1-22(2)33-11-13-34(14-12-33)28-10-8-25(30(38)36-17-15-35(16-18-36)29(37)21-31)20-27(28)32-41(39,40)26-9-7-23-5-3-4-6-24(23)19-26/h3-10,19-20,22,32H,11-18H2,1-2H3
InChIKeyZMSXXPMSIFIKIU-UHFFFAOYSA-N
XLogP2.98
TPSA117.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.71
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide
CID 171481886
N-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 10320106
N-[2-(pyrrolidine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 1095030
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 46291955
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]naphthalene-2-sulfonamide
CID 4826340
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]naphthalene-2-sulfonamide
CID 9151786
N-cyclopropyl-2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]propanamide
CID 42929785
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 8573229
4-fluoro-N-[5-(morpholine-4-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide
CID 46333186
(4-propan-2-ylpiperazin-1-yl)-quinolin-7-ylmethanone
CID 162199187
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054175

Frequently Asked Questions

What is the IUPAC name of 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide?
The IUPAC name of 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide (CID 171481884) is 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide.
What is the SMILES notation for 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide?
The canonical SMILES for 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide is CC(C)N1CCN(c2ccc(C(=O)N3CCN(C(=O)C#N)CC3)cc2NS(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide?
The InChIKey is ZMSXXPMSIFIKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-22(2)33-11-13-34(14-12-33)28-10-8-25(30(38)36-17-15-35(16-18-36)29(37)21-31)20-27(28)32-41(39,40)26-9-7-23-5-3-4-6-24(23)19-26/h3-10,19-20,22,32H,11-18H2,1-2H3.
What are the key properties of 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide?
4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide has a molecular weight of 574.71 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide is sourced from PubChem (CID 171481884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).