dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate

C22H24N2O8S — CID 45373598

IUPACdimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O8S/c1-30-18-7-6-14(13-19(18)33(28,29)24-8-4-5-9-24)20(25)23-17-11-15(21(26)31-2)10-16(12-17)22(27)32-3/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,23,25)
InChIKeyDHVPDNFAFDIJSO-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.31
Rot. Bonds7

About dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 45373598) has the molecular formula C22H24N2O8S and a molecular weight of 476.51 g/mol. Its IUPAC name is dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID45373598
Molecular FormulaC22H24N2O8S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC Namedimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc(C(=O)OC)c1
InChIInChI=1S/C22H24N2O8S/c1-30-18-7-6-14(13-19(18)33(28,29)24-8-4-5-9-24)20(25)23-17-11-15(21(26)31-2)10-16(12-17)22(27)32-3/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,23,25)
InChIKeyDHVPDNFAFDIJSO-UHFFFAOYSA-N
XLogP2.31
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-acetylphenyl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 17434438
N-(4-iodophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1310055
N-(4-iodophenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892179
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301
N-(3-chloro-4-methylphenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2665878
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
4-methoxy-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 99968232
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
N-[4-(2-amino-2-oxoethyl)phenyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 39280812
4-methoxy-N-(4-phenoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 18892205
4-methoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7742149

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate (CID 45373598) is dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc(OC)c(S(=O)(=O)N3CCCC3)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is DHVPDNFAFDIJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8S/c1-30-18-7-6-14(13-19(18)33(28,29)24-8-4-5-9-24)20(25)23-17-11-15(21(26)31-2)10-16(12-17)22(27)32-3/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,23,25).
What are the key properties of dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 476.51 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 45373598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).