N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

C24H30N2O5S — CID 27009589

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H30N2O5S/c1-4-9-18-16-19(17-22(30-2)23(18)31-3)24(27)25-20-10-12-21(13-11-20)32(28,29)26-14-7-5-6-8-15-26/h4,10-13,16-17H,1,5-9,14-15H2,2-3H3,(H,25,27)
InChIKeyMBUMMGHZYWFINX-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.25
Rot. Bonds8

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (PubChem CID 27009589) has the molecular formula C24H30N2O5S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
PubChem CID27009589
Molecular FormulaC24H30N2O5S
Molecular Weight458.58 g/mol
Exact Mass458.19
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1OC
InChIInChI=1S/C24H30N2O5S/c1-4-9-18-16-19(17-22(30-2)23(18)31-3)24(27)25-20-10-12-21(13-11-20)32(28,29)26-14-7-5-6-8-15-26/h4,10-13,16-17H,1,5-9,14-15H2,2-3H3,(H,25,27)
InChIKeyMBUMMGHZYWFINX-UHFFFAOYSA-N
XLogP4.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide
CID 21368139
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27896838
3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide
CID 55768127
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dichloro-4-methoxybenzamide
CID 1296808
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27256082
3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17320426
3-bromo-5-ethoxy-4-methoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2576501
3,4,5-triethoxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 1077830
N-(4-prop-2-enoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681564
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
3,4-dimethoxy-5-prop-2-enyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 35359192

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (CID 27009589) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The InChIKey is MBUMMGHZYWFINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S/c1-4-9-18-16-19(17-22(30-2)23(18)31-3)24(27)25-20-10-12-21(13-11-20)32(28,29)26-14-7-5-6-8-15-26/h4,10-13,16-17H,1,5-9,14-15H2,2-3H3,(H,25,27).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide has a molecular weight of 458.58 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is sourced from PubChem (CID 27009589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).