N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide

C19H21Cl2N3O4S — CID 135363729

IUPACN-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide
SMILESCCS(=O)(=O)N1CCN(C(=O)Nc2cc(Cl)c(-c3ccc(O)cc3)c(Cl)c2)CC1
InChIInChI=1S/C19H21Cl2N3O4S/c1-2-29(27,28)24-9-7-23(8-10-24)19(26)22-14-11-16(20)18(17(21)12-14)13-3-5-15(25)6-4-13/h3-6,11-12,25H,2,7-10H2,1H3,(H,22,26)
InChIKeyHTFAATUWSWSPBO-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.87
Rot. Bonds4

About N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide

N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide (PubChem CID 135363729) has the molecular formula C19H21Cl2N3O4S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide
PubChem CID135363729
Molecular FormulaC19H21Cl2N3O4S
Molecular Weight458.37 g/mol
Exact Mass457.06
IUPAC NameN-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide
SMILESCCS(=O)(=O)N1CCN(C(=O)Nc2cc(Cl)c(-c3ccc(O)cc3)c(Cl)c2)CC1
InChIInChI=1S/C19H21Cl2N3O4S/c1-2-29(27,28)24-9-7-23(8-10-24)19(26)22-14-11-16(20)18(17(21)12-14)13-3-5-15(25)6-4-13/h3-6,11-12,25H,2,7-10H2,1H3,(H,22,26)
InChIKeyHTFAATUWSWSPBO-UHFFFAOYSA-N
XLogP3.87
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
CID 47812768
N-(3-acetylphenyl)-4-ethylsulfonylpiperazine-1-carboxamide
CID 51102257
4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide
CID 167832789
N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carboxamide
CID 1249136
N-(3,5-dihydroxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108895534
4-[(4-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637841
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706
4-[(2-methylphenyl)methylsulfonyl]-N-phenylpiperazine-1-carboxamide
CID 110637840
N-(3-chloro-4-methoxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108988526
N-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 6467928
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
N-(3-chloro-4-methylphenyl)-4-[2-(4-methylphenyl)acetyl]piperazine-1-carboxamide
CID 55768358

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide (CID 135363729) is N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide is CCS(=O)(=O)N1CCN(C(=O)Nc2cc(Cl)c(-c3ccc(O)cc3)c(Cl)c2)CC1.
What is the InChIKey of N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide?
The InChIKey is HTFAATUWSWSPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4S/c1-2-29(27,28)24-9-7-23(8-10-24)19(26)22-14-11-16(20)18(17(21)12-14)13-3-5-15(25)6-4-13/h3-6,11-12,25H,2,7-10H2,1H3,(H,22,26).
What are the key properties of N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide?
N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide has a molecular weight of 458.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 135363729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).