N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

C22H31N5O3S — CID 60549512

IUPACN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1
InChIInChI=1S/C22H31N5O3S/c1-16-20(17(2)27(4)24-16)12-13-22(28)23-18-9-8-10-19(15-18)31(29,30)25-21-11-6-5-7-14-26(21)3/h8-10,15H,5-7,11-14H2,1-4H3,(H,23,28)/b25-21+
InChIKeyYJACMSQNRGWOMW-NJNXFGOHSA-N
MW445.59 g/mol
LogP3.20
Rot. Bonds6

About N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 60549512) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID60549512
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC NameN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1
InChIInChI=1S/C22H31N5O3S/c1-16-20(17(2)27(4)24-16)12-13-22(28)23-18-9-8-10-19(15-18)31(29,30)25-21-11-6-5-7-14-26(21)3/h8-10,15H,5-7,11-14H2,1-4H3,(H,23,28)/b25-21+
InChIKeyYJACMSQNRGWOMW-NJNXFGOHSA-N
XLogP3.20
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(azepan-1-ylsulfonyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 33038542
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55992179
3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide
CID 76867393
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
3-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 55881257
3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 78888521
2-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 60530681
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530520
3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530654
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530628
N-[3-(methoxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 32639084

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 60549512) is N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1CCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2C)c1.
What is the InChIKey of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is YJACMSQNRGWOMW-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-16-20(17(2)27(4)24-16)12-13-22(28)23-18-9-8-10-19(15-18)31(29,30)25-21-11-6-5-7-14-26(21)3/h8-10,15H,5-7,11-14H2,1-4H3,(H,23,28)/b25-21+.
What are the key properties of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide?
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 445.59 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 60549512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).