N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide

C30H38N2O4S — CID 6509128

IUPACN-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H38N2O4S/c1-4-5-6-7-8-9-10-23-36-28-19-15-26(16-20-28)30(25-13-17-27(35-3)18-14-25)31-32-37(33,34)29-21-11-24(2)12-22-29/h11-22,32H,4-10,23H2,1-3H3/b31-30-
InChIKeyPXRBTDRCRUGDFB-KTMFPKCZSA-N
MW522.71 g/mol
LogP6.86
Rot. Bonds15

About N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide

N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 6509128) has the molecular formula C30H38N2O4S and a molecular weight of 522.71 g/mol. Its IUPAC name is N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide
PubChem CID6509128
Molecular FormulaC30H38N2O4S
Molecular Weight522.71 g/mol
Exact Mass522.26
IUPAC NameN-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide
SMILESCCCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C30H38N2O4S/c1-4-5-6-7-8-9-10-23-36-28-19-15-26(16-20-28)30(25-13-17-27(35-3)18-14-25)31-32-37(33,34)29-21-11-24(2)12-22-29/h11-22,32H,4-10,23H2,1-3H3/b31-30-
InChIKeyPXRBTDRCRUGDFB-KTMFPKCZSA-N
XLogP6.86
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.71
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-[(4-methylphenyl)-(4-nonoxyphenyl)methylidene]amino]benzenesulfonamide
CID 6180358
N-[bis(4-hexoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 102033565
(NZ)-N-[(4-methoxyphenyl)-(4-octoxyphenyl)methylidene]hydroxylamine
CID 6087643
N-[(Z)-[2-(4-methoxyphenoxy)-1-phenylethylidene]amino]-4-methylbenzenesulfonamide
CID 6374670
N-[bis(4-methylphenyl)methylideneamino]-4-chlorobenzenesulfonamide
CID 139198570
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-methylbenzenesulfonamide
CID 9073564
1-methoxy-4-tetradecoxybenzene
CID 91712423
N-(benzhydrylideneamino)-4-dodecylbenzenesulfonamide
CID 22613565
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
[4-(4-octoxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 101022439
(4-hexoxyphenyl) 4-methylbenzoate
CID 7573884
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide (CID 6509128) is N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide is CCCCCCCCCOc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is PXRBTDRCRUGDFB-KTMFPKCZSA-N. The full InChI is InChI=1S/C30H38N2O4S/c1-4-5-6-7-8-9-10-23-36-28-19-15-26(16-20-28)30(25-13-17-27(35-3)18-14-25)31-32-37(33,34)29-21-11-24(2)12-22-29/h11-22,32H,4-10,23H2,1-3H3/b31-30-.
What are the key properties of N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide?
N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 522.71 g/mol, XLogP of 6.86, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4-methoxyphenyl)-(4-nonoxyphenyl)methylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 6509128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).