N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide

C28H34N6O6S — CID 134085242

IUPACN-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cnn(-c4ccccc4)c3C)C(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C28H34N6O6S/c1-3-40-24-11-9-22(10-12-24)30-28(36)32-13-14-33(25(20-32)27(35)31-15-17-39-18-16-31)41(37,38)26-19-29-34(21(26)2)23-7-5-4-6-8-23/h4-12,19,25H,3,13-18,20H2,1-2H3,(H,30,36)
InChIKeyKTRVVKYVONVFCY-UHFFFAOYSA-N
MW582.68 g/mol
LogP2.35
Rot. Bonds7

About N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide

N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide (PubChem CID 134085242) has the molecular formula C28H34N6O6S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide
PubChem CID134085242
Molecular FormulaC28H34N6O6S
Molecular Weight582.68 g/mol
Exact Mass582.23
IUPAC NameN-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide
SMILESCCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cnn(-c4ccccc4)c3C)C(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C28H34N6O6S/c1-3-40-24-11-9-22(10-12-24)30-28(36)32-13-14-33(25(20-32)27(35)31-15-17-39-18-16-31)41(37,38)26-19-29-34(21(26)2)23-7-5-4-6-8-23/h4-12,19,25H,3,13-18,20H2,1-2H3,(H,30,36)
InChIKeyKTRVVKYVONVFCY-UHFFFAOYSA-N
XLogP2.35
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-ethoxyphenyl)-3-(morpholine-4-carbonyl)-4-naphthalen-1-ylsulfonylpiperazine-1-carboxamide
CID 134085239
4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085078
4-(5-chlorothiophen-2-yl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085076
4-(4-chlorophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085061
4-(4-cyanophenyl)sulfonyl-N-(4-methylphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085066
N-(4-ethoxyphenyl)-3-(pyrimidin-2-ylamino)azetidine-1-carboxamide
CID 121187581
(3S)-3-N-(4-ethoxyphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 7435320
N-(4-ethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986398
molecular hydrogen;N-(4-phenylmethoxyphenyl)morpholine-4-carboxamide
CID 143052664
(9aS)-N-(5-methyl-1-phenylpyrazol-4-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxamide
CID 124885834
3-(4-benzylpiperidine-1-carbonyl)-N-(4-methylphenyl)-4-quinolin-8-ylsulfonylpiperazine-1-carboxamide
CID 134085056
methyl 4-[[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carbonyl]amino]benzoate
CID 134085130

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide (CID 134085242) is N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide is CCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3cnn(-c4ccccc4)c3C)C(C(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide?
The InChIKey is KTRVVKYVONVFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O6S/c1-3-40-24-11-9-22(10-12-24)30-28(36)32-13-14-33(25(20-32)27(35)31-15-17-39-18-16-31)41(37,38)26-19-29-34(21(26)2)23-7-5-4-6-8-23/h4-12,19,25H,3,13-18,20H2,1-2H3,(H,30,36).
What are the key properties of N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide?
N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide has a molecular weight of 582.68 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4-(5-methyl-1-phenylpyrazol-4-yl)sulfonyl-3-(morpholine-4-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 134085242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).