N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide

C25H36N4O3S — CID 92880534

IUPACN-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCNCC1
InChIInChI=1S/C25H36N4O3S/c1-6-18(2)27-24(30)22-17-20(9-12-23(22)29-15-13-26-14-16-29)28-33(31,32)21-10-7-19(8-11-21)25(3,4)5/h7-12,17-18,26,28H,6,13-16H2,1-5H3,(H,27,30)/t18-/m0/s1
InChIKeyMCSIFCPFBMUCEI-SFHVURJKSA-N
MW472.66 g/mol
LogP3.72
Rot. Bonds7

About N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide

N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide (PubChem CID 92880534) has the molecular formula C25H36N4O3S and a molecular weight of 472.66 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
PubChem CID92880534
Molecular FormulaC25H36N4O3S
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC NameN-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
SMILESCC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCNCC1
InChIInChI=1S/C25H36N4O3S/c1-6-18(2)27-24(30)22-17-20(9-12-23(22)29-15-13-26-14-16-29)28-33(31,32)21-10-7-19(8-11-21)25(3,4)5/h7-12,17-18,26,28H,6,13-16H2,1-5H3,(H,27,30)/t18-/m0/s1
InChIKeyMCSIFCPFBMUCEI-SFHVURJKSA-N
XLogP3.72
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
CID 46379635
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 50822883
N-butan-2-yl-5-[(4-ethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146062526
N-[(2R)-butan-2-yl]-2-piperazin-1-yl-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 92880535
N-[(2R)-butan-2-yl]-5-[(2,5-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92895458
5-[(4-fluorophenyl)sulfonylamino]-2-piperazin-1-yl-N-propan-2-ylbenzamide
CID 20972171
N-butan-2-yl-5-[(3-chloro-4-fluorophenyl)sulfonylamino]-2-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 163337370
5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146062562
N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 7356635
5-[(4-bromophenyl)sulfonylamino]-N-ethyl-2-piperazin-1-ylbenzamide
CID 46379559
N-butan-2-yl-5-[(4-chlorophenyl)sulfonylamino]-2-piperazin-1-ylpyridine-3-carboxamide
CID 53010553
5-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)-2-piperazin-1-ylbenzamide
CID 46379661

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide (CID 92880534) is N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide is CC[C@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ccc1N1CCNCC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
The InChIKey is MCSIFCPFBMUCEI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H36N4O3S/c1-6-18(2)27-24(30)22-17-20(9-12-23(22)29-15-13-26-14-16-29)28-33(31,32)21-10-7-19(8-11-21)25(3,4)5/h7-12,17-18,26,28H,6,13-16H2,1-5H3,(H,27,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide?
N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide has a molecular weight of 472.66 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide is sourced from PubChem (CID 92880534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).