N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide

C27H29ClN4O4S2 — CID 17092007

IUPACN-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C27H29ClN4O4S2/c1-3-36-21-11-9-20(10-12-21)26(33)30-27(37)29-24-6-4-5-23(28)25(24)31-15-17-32(18-16-31)38(34,35)22-13-7-19(2)8-14-22/h4-14H,3,15-18H2,1-2H3,(H2,29,30,33,37)
InChIKeyIMIPHFAQUJZQIE-UHFFFAOYSA-N
MW573.14 g/mol
LogP4.68
Rot. Bonds7

About N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide

N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 17092007) has the molecular formula C27H29ClN4O4S2 and a molecular weight of 573.14 g/mol. Its IUPAC name is N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID17092007
Molecular FormulaC27H29ClN4O4S2
Molecular Weight573.14 g/mol
Exact Mass572.13
IUPAC NameN-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C27H29ClN4O4S2/c1-3-36-21-11-9-20(10-12-21)26(33)30-27(37)29-24-6-4-5-23(28)25(24)31-15-17-32(18-16-31)38(34,35)22-13-7-19(2)8-14-22/h4-14H,3,15-18H2,1-2H3,(H2,29,30,33,37)
InChIKeyIMIPHFAQUJZQIE-UHFFFAOYSA-N
XLogP4.68
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.14
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17091998
3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 17091981
3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17091987
2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide
CID 17091582
3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17091638
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-4-ethoxybenzamide
CID 4949091
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17092370
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 43913958
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17092364
4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4566183

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide (CID 17092007) is N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is IMIPHFAQUJZQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4S2/c1-3-36-21-11-9-20(10-12-21)26(33)30-27(37)29-24-6-4-5-23(28)25(24)31-15-17-32(18-16-31)38(34,35)22-13-7-19(2)8-14-22/h4-14H,3,15-18H2,1-2H3,(H2,29,30,33,37).
What are the key properties of N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide?
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 573.14 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 17092007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).