N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide

C27H32N4O3S — CID 58116226

IUPACN,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCN(c4ccncc4)CC3)cc2)cc1
InChIInChI=1S/C27H32N4O3S/c1-22-3-9-27(10-4-22)35(33,34)29(2)16-13-26(32)21-23-5-7-24(8-6-23)30-17-19-31(20-18-30)25-11-14-28-15-12-25/h3-12,14-15H,13,16-21H2,1-2H3
InChIKeyYTVVCNKWYFVHHD-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.54
Rot. Bonds9

About N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide

N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide (PubChem CID 58116226) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
PubChem CID58116226
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCN(c4ccncc4)CC3)cc2)cc1
InChIInChI=1S/C27H32N4O3S/c1-22-3-9-27(10-4-22)35(33,34)29(2)16-13-26(32)21-23-5-7-24(8-6-23)30-17-19-31(20-18-30)25-11-14-28-15-12-25/h3-12,14-15H,13,16-21H2,1-2H3
InChIKeyYTVVCNKWYFVHHD-UHFFFAOYSA-N
XLogP3.54
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide (CID 58116226) is N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CCC(=O)Cc2ccc(N3CCN(c4ccncc4)CC3)cc2)cc1.
What is the InChIKey of N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The InChIKey is YTVVCNKWYFVHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-22-3-9-27(10-4-22)35(33,34)29(2)16-13-26(32)21-23-5-7-24(8-6-23)30-17-19-31(20-18-30)25-11-14-28-15-12-25/h3-12,14-15H,13,16-21H2,1-2H3.
What are the key properties of N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide has a molecular weight of 492.65 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide is sourced from PubChem (CID 58116226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).