methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate

C23H24ClN3O4S — CID 139687172

IUPACmethyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cc2cccnc2)c(CCNS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C23H24ClN3O4S/c1-27-20(7-10-23(28)31-2)15-18(14-17-4-3-12-25-16-17)22(27)11-13-26-32(29,30)21-8-5-19(24)6-9-21/h3-10,12,15-16,26H,11,13-14H2,1-2H3/b10-7+
InChIKeyVCKBVONBITYBMT-JXMROGBWSA-N
MW473.98 g/mol
LogP3.37
Rot. Bonds9

About methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate

methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate (PubChem CID 139687172) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate
PubChem CID139687172
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Namemethyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(Cc2cccnc2)c(CCNS(=O)(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C23H24ClN3O4S/c1-27-20(7-10-23(28)31-2)15-18(14-17-4-3-12-25-16-17)22(27)11-13-26-32(29,30)21-8-5-19(24)6-9-21/h3-10,12,15-16,26H,11,13-14H2,1-2H3/b10-7+
InChIKeyVCKBVONBITYBMT-JXMROGBWSA-N
XLogP3.37
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoic acid
CID 139709186
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-(3-pyridin-3-ylpropyl)pyrrol-2-yl]-2-methylpropanoic acid
CID 139687194
4-chloro-N-[2-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]ethyl]benzenesulfonamide
CID 139709183
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10789321
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
CID 57232810
3-[3-[2-(benzenesulfonamido)ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 10764803
4-chloro-N-[2-(3-propyl-5-pyridin-3-yloxyphenyl)ethyl]benzenesulfonamide
CID 57190402
4-chloro-N-[2-[1-(pyridin-3-ylmethyl)indol-3-yl]ethyl]benzenesulfonamide
CID 122425596
3-[3-[2-[(4-chlorophenyl)sulfonylamino]propyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid
CID 19711395
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
5,6-dichloro-N-(2-pyridin-3-ylethyl)pyridine-3-sulfonamide
CID 64608921

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate (CID 139687172) is methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate is COC(=O)/C=C/c1cc(Cc2cccnc2)c(CCNS(=O)(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate?
The InChIKey is VCKBVONBITYBMT-JXMROGBWSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-27-20(7-10-23(28)31-2)15-18(14-17-4-3-12-25-16-17)22(27)11-13-26-32(29,30)21-8-5-19(24)6-9-21/h3-10,12,15-16,26H,11,13-14H2,1-2H3/b10-7+.
What are the key properties of methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate?
methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate has a molecular weight of 473.98 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-1-methyl-4-(pyridin-3-ylmethyl)pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 139687172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).