N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

C25H24N4O4S — CID 22109026

IUPACN-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1nc2ccccc2o1
InChIInChI=1S/C25H24N4O4S/c1-27(25-26-22-12-5-6-13-23(22)33-25)24(30)19-8-7-11-21(18-19)34(31,32)29-16-14-28(15-17-29)20-9-3-2-4-10-20/h2-13,18H,14-17H2,1H3
InChIKeyBDBYLMFJHCROCB-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.62
Rot. Bonds5

About N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide

N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 22109026) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
PubChem CID22109026
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
SMILESCN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1nc2ccccc2o1
InChIInChI=1S/C25H24N4O4S/c1-27(25-26-22-12-5-6-13-23(22)33-25)24(30)19-8-7-11-21(18-19)34(31,32)29-16-14-28(15-17-29)20-9-3-2-4-10-20/h2-13,18H,14-17H2,1H3
InChIKeyBDBYLMFJHCROCB-UHFFFAOYSA-N
XLogP3.62
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-phenylbenzamide
CID 50875377
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25359632
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24980864
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24818370
N-[(3-methoxyphenyl)methyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 24687741
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide
CID 25163401
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-[3-(4-phenylpiperazin-1-yl)sulfonylphenyl]methanone
CID 25392039
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
N-[(2-fluorophenyl)methyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 55329281
N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-3-morpholin-4-ylsulfonylbenzamide
CID 60574663
6-(4-phenylpiperazin-1-yl)sulfonylchromen-2-one
CID 1248585

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide (CID 22109026) is N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)c1nc2ccccc2o1.
What is the InChIKey of N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is BDBYLMFJHCROCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-27(25-26-22-12-5-6-13-23(22)33-25)24(30)19-8-7-11-21(18-19)34(31,32)29-16-14-28(15-17-29)20-9-3-2-4-10-20/h2-13,18H,14-17H2,1H3.
What are the key properties of N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide?
N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 476.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-yl)-N-methyl-3-(4-phenylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 22109026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).