N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline

C28H35N3O2S — CID 146231568

IUPACN-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline
SMILESCCCCc1ccc(Nc2ccc(C)c(S(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1
InChIInChI=1S/C28H35N3O2S/c1-4-5-8-23-12-15-24(16-13-23)29-25-14-11-22(2)28(21-25)34(32)31-19-17-30(18-20-31)26-9-6-7-10-27(26)33-3/h6-7,9-16,21,29H,4-5,8,17-20H2,1-3H3
InChIKeyJKKLTRXYISRLKS-UHFFFAOYSA-N
MW477.67 g/mol
LogP5.93
Rot. Bonds9

About N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline

N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline (PubChem CID 146231568) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline
PubChem CID146231568
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC NameN-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline
SMILESCCCCc1ccc(Nc2ccc(C)c(S(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1
InChIInChI=1S/C28H35N3O2S/c1-4-5-8-23-12-15-24(16-13-23)29-25-14-11-22(2)28(21-25)34(32)31-19-17-30(18-20-31)26-9-6-7-10-27(26)33-3/h6-7,9-16,21,29H,4-5,8,17-20H2,1-3H3
InChIKeyJKKLTRXYISRLKS-UHFFFAOYSA-N
XLogP5.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-butylphenyl)-6-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyridine-2-sulfonamide
CID 70142501
(Z)-N-(4-butylphenyl)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-enamide
CID 108828230
N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-[(4-pentylbenzoyl)amino]benzamide
CID 42756012
N-butyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 6468080
4-hexyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 3994416
4-(2-methoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 41353621
5-(butylcarbamoylamino)-N,N-diethyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzamide
CID 4224543
5-[(2,6-dimethylphenyl)carbamoylamino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)benzamide
CID 3250365
N-[2-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687762
N'-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268919
N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580425
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline?
The IUPAC name of N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline (CID 146231568) is N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline.
What is the SMILES notation for N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline?
The canonical SMILES for N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline is CCCCc1ccc(Nc2ccc(C)c(S(=O)N3CCN(c4ccccc4OC)CC3)c2)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline?
The InChIKey is JKKLTRXYISRLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-4-5-8-23-12-15-24(16-13-23)29-25-14-11-22(2)28(21-25)34(32)31-19-17-30(18-20-31)26-9-6-7-10-27(26)33-3/h6-7,9-16,21,29H,4-5,8,17-20H2,1-3H3.
What are the key properties of N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline?
N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline has a molecular weight of 477.67 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]sulfinyl-4-methylaniline is sourced from PubChem (CID 146231568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).