N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide

C25H34N4O4S — CID 46379625

IUPACN-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C25H34N4O4S/c1-18(2)19-5-8-22(9-6-19)34(31,32)28-20-7-10-24(29-13-11-26-12-14-29)23(16-20)25(30)27-17-21-4-3-15-33-21/h5-10,16,18,21,26,28H,3-4,11-15,17H2,1-2H3,(H,27,30)
InChIKeyCVLCUPIEOAQKMS-UHFFFAOYSA-N
MW486.64 g/mol
LogP2.93
Rot. Bonds8

About N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide

N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide (PubChem CID 46379625) has the molecular formula C25H34N4O4S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
PubChem CID46379625
Molecular FormulaC25H34N4O4S
Molecular Weight486.64 g/mol
Exact Mass486.23
IUPAC NameN-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide
SMILESCC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NCC3CCCO3)c2)cc1
InChIInChI=1S/C25H34N4O4S/c1-18(2)19-5-8-22(9-6-19)34(31,32)28-20-7-10-24(29-13-11-26-12-14-29)23(16-20)25(30)27-17-21-4-3-15-33-21/h5-10,16,18,21,26,28H,3-4,11-15,17H2,1-2H3,(H,27,30)
InChIKeyCVLCUPIEOAQKMS-UHFFFAOYSA-N
XLogP2.93
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.64
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]-4-piperazin-1-ylbenzamide
CID 92872241
5-[(4-bromophenyl)sulfonylamino]-N-ethyl-2-piperazin-1-ylbenzamide
CID 46379559
3-[(4-ethoxyphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide
CID 46333530
5-[(4-fluorophenyl)sulfonylamino]-2-piperazin-1-yl-N-propan-2-ylbenzamide
CID 20972171
3-(methanesulfonamido)-N-(oxolan-2-ylmethyl)-4-piperazin-1-ylbenzamide
CID 46333521
N-butan-2-yl-5-[(3,4-dimethylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 50822883
N-[(2S)-butan-2-yl]-5-[(4-tert-butylphenyl)sulfonylamino]-2-piperazin-1-ylbenzamide
CID 92880534
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
CID 46379635
5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1066960
4-[(3,4-dimethylphenyl)sulfamoyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 25391523
N-(oxolan-2-ylmethyl)-4-piperazin-1-yl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 46333531
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide (CID 46379625) is N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide is CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCNCC3)c(C(=O)NCC3CCCO3)c2)cc1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide?
The InChIKey is CVLCUPIEOAQKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4S/c1-18(2)19-5-8-22(9-6-19)34(31,32)28-20-7-10-24(29-13-11-26-12-14-29)23(16-20)25(30)27-17-21-4-3-15-33-21/h5-10,16,18,21,26,28H,3-4,11-15,17H2,1-2H3,(H,27,30).
What are the key properties of N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide?
N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide has a molecular weight of 486.64 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-piperazin-1-yl-5-[(4-propan-2-ylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 46379625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).