3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide

C29H34N4O7S — CID 17191829

IUPAC3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)cc2)c1
InChIInChI=1S/C29H34N4O7S/c1-38-23-18-21(19-24(20-23)39-2)29(35)30-13-12-28(34)31-22-8-10-25(11-9-22)41(36,37)33-16-14-32(15-17-33)26-6-4-5-7-27(26)40-3/h4-11,18-20H,12-17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyDDROQZNGBXBZIA-UHFFFAOYSA-N
MW582.68 g/mol
LogP2.98
Rot. Bonds11

About 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide

3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide (PubChem CID 17191829) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide
PubChem CID17191829
Molecular FormulaC29H34N4O7S
Molecular Weight582.68 g/mol
Exact Mass582.21
IUPAC Name3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)cc2)c1
InChIInChI=1S/C29H34N4O7S/c1-38-23-18-21(19-24(20-23)39-2)29(35)30-13-12-28(34)31-22-8-10-25(11-9-22)41(36,37)33-16-14-32(15-17-33)26-6-4-5-7-27(26)40-3/h4-11,18-20H,12-17H2,1-3H3,(H,30,35)(H,31,34)
InChIKeyDDROQZNGBXBZIA-UHFFFAOYSA-N
XLogP2.98
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191781
3,5-dimethoxy-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 17191768
N-[3-[4-(azepan-1-ylsulfonyl)anilino]-3-oxopropyl]-3-methoxybenzamide
CID 17226245
3-methoxy-N-[3-oxo-3-(4-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 17226232
3-ethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]propanamide
CID 17321608
3,4,5-trimethoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17320426
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]-3,5-dinitrobenzamide
CID 17319594
2-(4-bromophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 17320534
2-(4-chlorophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 17320520
2-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17319627
N-(3-anilino-3-oxopropyl)-3,5-dimethoxybenzamide
CID 17191598
N-[3-(4-fluoroanilino)-3-oxopropyl]-3,5-dimethoxybenzamide
CID 17191634

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide (CID 17191829) is 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide is COc1cc(OC)cc(C(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N3CCN(c4ccccc4OC)CC3)cc2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide?
The InChIKey is DDROQZNGBXBZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7S/c1-38-23-18-21(19-24(20-23)39-2)29(35)30-13-12-28(34)31-22-8-10-25(11-9-22)41(36,37)33-16-14-32(15-17-33)26-6-4-5-7-27(26)40-3/h4-11,18-20H,12-17H2,1-3H3,(H,30,35)(H,31,34).
What are the key properties of 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide?
3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide has a molecular weight of 582.68 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylanilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 17191829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).