N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide

C26H26N4O5S2 — CID 154653299

IUPACN-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC#N)Cc2ccccc2CN(CC#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26N4O5S2/c1-21-7-11-25(12-8-21)36(31,32)29(17-15-27)19-22-5-3-4-6-23(22)20-30(18-16-28)37(33,34)26-13-9-24(35-2)10-14-26/h3-14H,17-20H2,1-2H3
InChIKeyPTEQFVZLFXFUGR-UHFFFAOYSA-N
MW538.65 g/mol
LogP3.43
Rot. Bonds11

About N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide

N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 154653299) has the molecular formula C26H26N4O5S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
PubChem CID154653299
Molecular FormulaC26H26N4O5S2
Molecular Weight538.65 g/mol
Exact Mass538.13
IUPAC NameN-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC#N)Cc2ccccc2CN(CC#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H26N4O5S2/c1-21-7-11-25(12-8-21)36(31,32)29(17-15-27)19-22-5-3-4-6-23(22)20-30(18-16-28)37(33,34)26-13-9-24(35-2)10-14-26/h3-14H,17-20H2,1-2H3
InChIKeyPTEQFVZLFXFUGR-UHFFFAOYSA-N
XLogP3.43
TPSA131.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-methoxy-N-propylbenzenesulfonamide
CID 61225483
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 7510019
N-benzyl-N-(cyanomethyl)benzenesulfonamide
CID 51258343
N-(cyanomethyl)-4-ethoxy-N-ethylbenzenesulfonamide
CID 94695842
N-[(Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enyl]-N,4-dimethylbenzenesulfonamide
CID 10861207
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
N-[(2-methoxyphenyl)methyl]-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 26943731
N-benzyl-N-[(2-ethanethioylphenyl)methyl]-4-methoxybenzenesulfonamide
CID 22711767
4-methoxy-N-methyl-N-[(2-methyl-3-nitrophenyl)methyl]benzenesulfonamide
CID 60523296

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide (CID 154653299) is N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC#N)Cc2ccccc2CN(CC#N)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is PTEQFVZLFXFUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5S2/c1-21-7-11-25(12-8-21)36(31,32)29(17-15-27)19-22-5-3-4-6-23(22)20-30(18-16-28)37(33,34)26-13-9-24(35-2)10-14-26/h3-14H,17-20H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide?
N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 538.65 g/mol, XLogP of 3.43, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-[[2-[[cyanomethyl-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 154653299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).