4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide

C35H39N5O5S2 — CID 11520338

IUPAC4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide
SMILESCOC1(Cc2ccccc2C)CCN(c2ccc(/C(N)=N/S(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C35H39N5O5S2/c1-26-8-6-7-9-28(26)25-35(45-2)18-21-39(22-19-35)29-14-12-27(13-15-29)34(36)38-47(43,44)31-16-17-32(33(24-31)40(41)42)37-20-23-46-30-10-4-3-5-11-30/h3-17,24,37H,18-23,25H2,1-2H3,(H2,36,38)
InChIKeyPKRFWRWIMHLKKR-UHFFFAOYSA-N
MW673.86 g/mol
LogP6.43
Rot. Bonds13

About 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide

4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide (PubChem CID 11520338) has the molecular formula C35H39N5O5S2 and a molecular weight of 673.86 g/mol. Its IUPAC name is 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide
PubChem CID11520338
Molecular FormulaC35H39N5O5S2
Molecular Weight673.86 g/mol
Exact Mass673.24
IUPAC Name4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide
SMILESCOC1(Cc2ccccc2C)CCN(c2ccc(/C(N)=N/S(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C35H39N5O5S2/c1-26-8-6-7-9-28(26)25-35(45-2)18-21-39(22-19-35)29-14-12-27(13-15-29)34(36)38-47(43,44)31-16-17-32(33(24-31)40(41)42)37-20-23-46-30-10-4-3-5-11-30/h3-17,24,37H,18-23,25H2,1-2H3,(H2,36,38)
InChIKeyPKRFWRWIMHLKKR-UHFFFAOYSA-N
XLogP6.43
TPSA140.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[4-[(2-methyl-1-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzenecarboximidamide
CID 66670640
N'-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-fluorophenyl)methyl]-4-methoxypiperidin-1-yl]benzenecarboximidamide
CID 66670478
4-(4-ethyl-4-methoxypiperidin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730420
4-(4-benzyl-4-methoxypiperidin-1-yl)-N'-(4-fluoro-3-nitrophenyl)sulfonylbenzenecarboximidamide
CID 87098857
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
4-[4-methoxy-4-[(2-phenylphenyl)methyl]piperidin-1-yl]-N-[4-[[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069674
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 164571101
N-[7-[4-(2-morpholin-4-ylethoxy)-4-[(2-phenylphenyl)methyl]piperidin-1-yl]quinazolin-4-yl]-3-nitro-4-(2-phenylsulfanylethylamino)benzenesulfonamide
CID 66909639
N'-[3-nitro-4-(3-phenylsulfanylpropyl)phenyl]sulfonyl-4-[4-[(2-phenylphenyl)methylidene]piperidin-1-yl]benzenecarboximidamide
CID 59186712
4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730388
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 67069335
4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 164571084

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide?
The IUPAC name of 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide (CID 11520338) is 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide.
What is the SMILES notation for 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide?
The canonical SMILES for 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide is COC1(Cc2ccccc2C)CCN(c2ccc(/C(N)=N/S(=O)(=O)c3ccc(NCCSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide?
The InChIKey is PKRFWRWIMHLKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O5S2/c1-26-8-6-7-9-28(26)25-35(45-2)18-21-39(22-19-35)29-14-12-27(13-15-29)34(36)38-47(43,44)31-16-17-32(33(24-31)40(41)42)37-20-23-46-30-10-4-3-5-11-30/h3-17,24,37H,18-23,25H2,1-2H3,(H2,36,38).
What are the key properties of 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide?
4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide has a molecular weight of 673.86 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-4-[(2-methylphenyl)methyl]piperidin-1-yl]-N'-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzenecarboximidamide is sourced from PubChem (CID 11520338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).