4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide

C27H36ClN5O2S — CID 42876073

IUPAC4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCN1CCN(c2c(CN(CC(C)C)S(=O)(=O)c3ccc(Cl)cc3)c(C)nn2-c2ccccc2)CC1
InChIInChI=1S/C27H36ClN5O2S/c1-5-30-15-17-31(18-16-30)27-26(22(4)29-33(27)24-9-7-6-8-10-24)20-32(19-21(2)3)36(34,35)25-13-11-23(28)12-14-25/h6-14,21H,5,15-20H2,1-4H3
InChIKeyULUVJASKKPLDEO-UHFFFAOYSA-N
MW530.14 g/mol
LogP4.82
Rot. Bonds9

About 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide

4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 42876073) has the molecular formula C27H36ClN5O2S and a molecular weight of 530.14 g/mol. Its IUPAC name is 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID42876073
Molecular FormulaC27H36ClN5O2S
Molecular Weight530.14 g/mol
Exact Mass529.23
IUPAC Name4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCCN1CCN(c2c(CN(CC(C)C)S(=O)(=O)c3ccc(Cl)cc3)c(C)nn2-c2ccccc2)CC1
InChIInChI=1S/C27H36ClN5O2S/c1-5-30-15-17-31(18-16-30)27-26(22(4)29-33(27)24-9-7-6-8-10-24)20-32(19-21(2)3)36(34,35)25-13-11-23(28)12-14-25/h6-14,21H,5,15-20H2,1-4H3
InChIKeyULUVJASKKPLDEO-UHFFFAOYSA-N
XLogP4.82
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.14
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46078078
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)-4-nitrobenzenesulfonamide
CID 46079330
N-[(2S)-butan-2-yl]-2,4-dichloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 93009186
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46079437
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 46078076
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
CID 46078057
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
CID 46078054
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
CID 93009234
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]propan-2-amine
CID 24716253
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 46079425
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
4-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 18192071

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide (CID 42876073) is 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide is CCN1CCN(c2c(CN(CC(C)C)S(=O)(=O)c3ccc(Cl)cc3)c(C)nn2-c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ULUVJASKKPLDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O2S/c1-5-30-15-17-31(18-16-30)27-26(22(4)29-33(27)24-9-7-6-8-10-24)20-32(19-21(2)3)36(34,35)25-13-11-23(28)12-14-25/h6-14,21H,5,15-20H2,1-4H3.
What are the key properties of 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide?
4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 530.14 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 42876073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).