N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide

C30H36N4O4S — CID 43923588

IUPACN-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C30H36N4O4S/c1-4-23(3)31-30(36)27-10-5-6-11-28(27)32-29(35)25-9-7-8-24(20-25)21-33-16-18-34(19-17-33)39(37,38)26-14-12-22(2)13-15-26/h5-15,20,23H,4,16-19,21H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyJANMLOOIABOQJJ-UHFFFAOYSA-N
MW548.71 g/mol
LogP4.28
Rot. Bonds9

About N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide

N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide (PubChem CID 43923588) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
PubChem CID43923588
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC NameN-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
SMILESCCC(C)NC(=O)c1ccccc1NC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C30H36N4O4S/c1-4-23(3)31-30(36)27-10-5-6-11-28(27)32-29(35)25-9-7-8-24(20-25)21-33-16-18-34(19-17-33)39(37,38)26-14-12-22(2)13-15-26/h5-15,20,23H,4,16-19,21H2,1-3H3,(H,31,36)(H,32,35)
InChIKeyJANMLOOIABOQJJ-UHFFFAOYSA-N
XLogP4.28
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxypropyl)-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925538
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925574
N-butan-2-yl-2-[[3-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzamide
CID 19062390
N-butan-2-yl-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43918442
3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 43923750
N-[(2S)-butan-2-yl]-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzamide
CID 26706203
N-propan-2-yl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 60560652
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
N-[(2R)-butan-2-yl]-2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]benzamide
CID 26706280
N-[2-(azepane-1-carbonyl)phenyl]-3-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzamide
CID 43925510
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
N-(2-chloro-5-nitrophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
CID 43926137

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The IUPAC name of N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide (CID 43923588) is N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide.
What is the SMILES notation for N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The canonical SMILES for N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide is CCC(C)NC(=O)c1ccccc1NC(=O)c1cccc(CN2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
The InChIKey is JANMLOOIABOQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-4-23(3)31-30(36)27-10-5-6-11-28(27)32-29(35)25-9-7-8-24(20-25)21-33-16-18-34(19-17-33)39(37,38)26-14-12-22(2)13-15-26/h5-15,20,23H,4,16-19,21H2,1-3H3,(H,31,36)(H,32,35).
What are the key properties of N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide?
N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide has a molecular weight of 548.71 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide is sourced from PubChem (CID 43923588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).