N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide

C30H35Cl2N5O4S — CID 171481886

IUPACN-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCN(C(=O)C(Cl)Cl)CC3)cc2NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C30H35Cl2N5O4S/c1-21(2)34-11-13-35(14-12-34)27-10-8-24(29(38)36-15-17-37(18-16-36)30(39)28(31)32)20-26(27)33-42(40,41)25-9-7-22-5-3-4-6-23(22)19-25/h3-10,19-21,28,33H,11-18H2,1-2H3
InChIKeyZEWRJLAZMVJNGM-UHFFFAOYSA-N
MW632.61 g/mol
LogP4.26
Rot. Bonds7

About N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide

N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide (PubChem CID 171481886) has the molecular formula C30H35Cl2N5O4S and a molecular weight of 632.61 g/mol. Its IUPAC name is N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide
PubChem CID171481886
Molecular FormulaC30H35Cl2N5O4S
Molecular Weight632.61 g/mol
Exact Mass631.18
IUPAC NameN-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide
SMILESCC(C)N1CCN(c2ccc(C(=O)N3CCN(C(=O)C(Cl)Cl)CC3)cc2NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C30H35Cl2N5O4S/c1-21(2)34-11-13-35(14-12-34)27-10-8-24(29(38)36-15-17-37(18-16-36)30(39)28(31)32)20-26(27)33-42(40,41)25-9-7-22-5-3-4-6-23(22)19-25/h3-10,19-21,28,33H,11-18H2,1-2H3
InChIKeyZEWRJLAZMVJNGM-UHFFFAOYSA-N
XLogP4.26
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(naphthalen-2-ylsulfonylamino)-4-(4-propan-2-ylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl cyanide
CID 171481884
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
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]naphthalene-2-carboxamide
CID 17066078
4-methyl-3-(naphthalen-2-ylsulfonylamino)benzoic acid
CID 2451680
(2R)-1-(azepan-1-yl)-2-naphthalen-2-ylsulfonylpropan-1-one
CID 94149675
2-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]acetic acid
CID 22399464
N-[(2R)-3-methyl-1-oxo-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-2-yl]naphthalene-2-sulfonamide
CID 41273552
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
N-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]naphthalene-2-sulfonamide
CID 9151786

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide (CID 171481886) is N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide is CC(C)N1CCN(c2ccc(C(=O)N3CCN(C(=O)C(Cl)Cl)CC3)cc2NS(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide?
The InChIKey is ZEWRJLAZMVJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O4S/c1-21(2)34-11-13-35(14-12-34)27-10-8-24(29(38)36-15-17-37(18-16-36)30(39)28(31)32)20-26(27)33-42(40,41)25-9-7-22-5-3-4-6-23(22)19-25/h3-10,19-21,28,33H,11-18H2,1-2H3.
What are the key properties of N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide?
N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide has a molecular weight of 632.61 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(4-propan-2-ylpiperazin-1-yl)phenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 171481886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).