N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide

C22H29N3O3S — CID 9217433

IUPACN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(/C(C)=N\NS(=O)(=O)c2cc(C)ccc2C)cc1CN1CCCC1
InChIInChI=1S/C22H29N3O3S/c1-16-7-8-17(2)22(13-16)29(26,27)24-23-18(3)19-9-10-21(28-4)20(14-19)15-25-11-5-6-12-25/h7-10,13-14,24H,5-6,11-12,15H2,1-4H3/b23-18-
InChIKeySBJWCMMTCLVDMT-NKFKGCMQSA-N
MW415.56 g/mol
LogP3.61
Rot. Bonds7

About N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide

N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide (PubChem CID 9217433) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide
PubChem CID9217433
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide
SMILESCOc1ccc(/C(C)=N\NS(=O)(=O)c2cc(C)ccc2C)cc1CN1CCCC1
InChIInChI=1S/C22H29N3O3S/c1-16-7-8-17(2)22(13-16)29(26,27)24-23-18(3)19-9-10-21(28-4)20(14-19)15-25-11-5-6-12-25/h7-10,13-14,24H,5-6,11-12,15H2,1-4H3/b23-18-
InChIKeySBJWCMMTCLVDMT-NKFKGCMQSA-N
XLogP3.61
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxyphenyl)ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 3263772
methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
2,3,4,5,6-pentafluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9466416
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazine
CID 9037096
N-cyclopropyl-N'-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]oxamide
CID 9352623
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6219518
3-chloro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076601
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029761
2,5-dimethyl-N-[1-(4-methyl-3-nitrophenyl)ethylideneamino]benzenesulfonamide
CID 3288647
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-2,5-dimethylbenzenesulfonamide
CID 7965468
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 6173114
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea
CID 9176269

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide (CID 9217433) is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide is COc1ccc(/C(C)=N\NS(=O)(=O)c2cc(C)ccc2C)cc1CN1CCCC1.
What is the InChIKey of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide?
The InChIKey is SBJWCMMTCLVDMT-NKFKGCMQSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-16-7-8-17(2)22(13-16)29(26,27)24-23-18(3)19-9-10-21(28-4)20(14-19)15-25-11-5-6-12-25/h7-10,13-14,24H,5-6,11-12,15H2,1-4H3/b23-18-.
What are the key properties of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide?
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 9217433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).