N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide

C23H28N2O4S — CID 21368139

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC
InChIInChI=1S/C23H28N2O4S/c1-3-8-18-17-19(9-14-22(18)29-2)23(26)24-20-10-12-21(13-11-20)30(27,28)25-15-6-4-5-7-16-25/h3,9-14,17H,1,4-8,15-16H2,2H3,(H,24,26)
InChIKeyMUCHMDXUDZXMAN-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.24
Rot. Bonds7

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

N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide (PubChem CID 21368139) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide
PubChem CID21368139
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC
InChIInChI=1S/C23H28N2O4S/c1-3-8-18-17-19(9-14-22(18)29-2)23(26)24-20-10-12-21(13-11-20)30(27,28)25-15-6-4-5-7-16-25/h3,9-14,17H,1,4-8,15-16H2,2H3,(H,24,26)
InChIKeyMUCHMDXUDZXMAN-UHFFFAOYSA-N
XLogP4.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27009589
4-(difluoromethoxy)-3-methoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252591
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27896838
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
N-[4-(aziridin-1-ylsulfonyl)phenyl]-3-chloro-4-methoxybenzamide
CID 155705982
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
3-bromo-4-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-methoxy-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-prop-2-enylbenzamide
CID 99948907
N-(4-prop-2-enoxyphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681564
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide (CID 21368139) is N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide is C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)ccc1OC.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide?
The InChIKey is MUCHMDXUDZXMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-3-8-18-17-19(9-14-22(18)29-2)23(26)24-20-10-12-21(13-11-20)30(27,28)25-15-6-4-5-7-16-25/h3,9-14,17H,1,4-8,15-16H2,2H3,(H,24,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide has a molecular weight of 428.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide is sourced from PubChem (CID 21368139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).