N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide

C21H26ClN3OS — CID 60528224

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
SMILESCCSCc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26ClN3OS/c1-3-27-15-16-4-6-17(7-5-16)21(26)23-19-14-18(22)8-9-20(19)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyIVMKMRIRIXZHCX-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.60
Rot. Bonds6

About N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide (PubChem CID 60528224) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
PubChem CID60528224
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
SMILESCCSCc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C21H26ClN3OS/c1-3-27-15-16-4-6-17(7-5-16)21(26)23-19-14-18(22)8-9-20(19)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26)
InChIKeyIVMKMRIRIXZHCX-UHFFFAOYSA-N
XLogP4.60
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 35355595
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
4-chloro-N-[5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1489362
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534808
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4796502
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 16547024
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 26900822
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
CID 78772512
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-fluorophenyl)propanamide
CID 18196017
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-ethoxybenzamide
CID 3526541
2-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 35355092

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide (CID 60528224) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide is CCSCc1ccc(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide?
The InChIKey is IVMKMRIRIXZHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c1-3-27-15-16-4-6-17(7-5-16)21(26)23-19-14-18(22)8-9-20(19)25-12-10-24(2)11-13-25/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,26).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide has a molecular weight of 403.98 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide is sourced from PubChem (CID 60528224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).