3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide

C23H30N2O5S — CID 26883151

IUPAC3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1[C@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H30N2O5S/c1-17(19-10-6-7-11-20(19)29-2)24-23(26)18-12-13-21(30-3)22(16-18)31(27,28)25-14-8-4-5-9-15-25/h6-7,10-13,16-17H,4-5,8-9,14-15H2,1-3H3,(H,24,26)/t17-/m0/s1
InChIKeyNXMYSNXFWMLVFI-KRWDZBQOSA-N
MW446.57 g/mol
LogP3.76
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide

3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide (PubChem CID 26883151) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
PubChem CID26883151
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1[C@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H30N2O5S/c1-17(19-10-6-7-11-20(19)29-2)24-23(26)18-12-13-21(30-3)22(16-18)31(27,28)25-14-8-4-5-9-15-25/h6-7,10-13,16-17H,4-5,8-9,14-15H2,1-3H3,(H,24,26)/t17-/m0/s1
InChIKeyNXMYSNXFWMLVFI-KRWDZBQOSA-N
XLogP3.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024
4-fluoro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26618996
N-[1-(2-bromophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 112762593
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27773305
N-[(1S)-1-(2-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7719095
N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 28557782
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 133210137
N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26883051
4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 35121300
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
4-methoxy-3-morpholin-4-ylsulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 8712994
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 94026864

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide (CID 26883151) is 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide is COc1ccccc1[C@H](C)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide?
The InChIKey is NXMYSNXFWMLVFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-17(19-10-6-7-11-20(19)29-2)24-23(26)18-12-13-21(30-3)22(16-18)31(27,28)25-14-8-4-5-9-15-25/h6-7,10-13,16-17H,4-5,8-9,14-15H2,1-3H3,(H,24,26)/t17-/m0/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide?
3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide has a molecular weight of 446.57 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 26883151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).