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

C26H27ClN4O4S2 — CID 17091998

IUPACN-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H27ClN4O4S2/c1-18-6-12-21(13-7-18)37(33,34)31-16-14-30(15-17-31)24-22(27)4-3-5-23(24)28-26(36)29-25(32)19-8-10-20(35-2)11-9-19/h3-13H,14-17H2,1-2H3,(H2,28,29,32,36)
InChIKeySBYQCQBBCPECHN-UHFFFAOYSA-N
MW559.11 g/mol
LogP4.29
Rot. Bonds6

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

N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide (PubChem CID 17091998) has the molecular formula C26H27ClN4O4S2 and a molecular weight of 559.11 g/mol. Its IUPAC name is N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
PubChem CID17091998
Molecular FormulaC26H27ClN4O4S2
Molecular Weight559.11 g/mol
Exact Mass558.12
IUPAC NameN-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C26H27ClN4O4S2/c1-18-6-12-21(13-7-18)37(33,34)31-16-14-30(15-17-31)24-22(27)4-3-5-23(24)28-26(36)29-25(32)19-8-10-20(35-2)11-9-19/h3-13H,14-17H2,1-2H3,(H2,28,29,32,36)
InChIKeySBYQCQBBCPECHN-UHFFFAOYSA-N
XLogP4.29
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.11
LogP ≤ 54.29
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-ethoxybenzamide
CID 17092007
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
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-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17092370
2-(4-tert-butylphenoxy)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]acetamide
CID 17091582
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17092364
4-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
3-chloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17092360
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methoxybenzamide
CID 5030809

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide (CID 17091998) is N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide is COc1ccc(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-methoxybenzamide?
The InChIKey is SBYQCQBBCPECHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S2/c1-18-6-12-21(13-7-18)37(33,34)31-16-14-30(15-17-31)24-22(27)4-3-5-23(24)28-26(36)29-25(32)19-8-10-20(35-2)11-9-19/h3-13H,14-17H2,1-2H3,(H2,28,29,32,36).
What are the key properties of N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide?
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 559.11 g/mol, XLogP of 4.29, 6 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-methoxybenzamide is sourced from PubChem (CID 17091998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).