ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate

C19H22ClF2N3O7S — CID 166517010

IUPACethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NCS(=O)(=O)N(Cc1ccc(Cl)c(OC(F)F)c1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H22ClF2N3O7S/c1-3-30-17(26)16-14(7-8-23-16)25(33(28,29)11-24-19(27)31-4-2)10-12-5-6-13(20)15(9-12)32-18(21)22/h5-9,18,23H,3-4,10-11H2,1-2H3,(H,24,27)
InChIKeyDGVHPWMKSQKPEW-UHFFFAOYSA-N
MW509.92 g/mol
LogP3.49
Rot. Bonds11

About ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate

ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 166517010) has the molecular formula C19H22ClF2N3O7S and a molecular weight of 509.92 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID166517010
Molecular FormulaC19H22ClF2N3O7S
Molecular Weight509.92 g/mol
Exact Mass509.08
IUPAC Nameethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)NCS(=O)(=O)N(Cc1ccc(Cl)c(OC(F)F)c1)c1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H22ClF2N3O7S/c1-3-30-17(26)16-14(7-8-23-16)25(33(28,29)11-24-19(27)31-4-2)10-12-5-6-13(20)15(9-12)32-18(21)22/h5-9,18,23H,3-4,10-11H2,1-2H3,(H,24,27)
InChIKeyDGVHPWMKSQKPEW-UHFFFAOYSA-N
XLogP3.49
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.92
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate (CID 166517010) is ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)NCS(=O)(=O)N(Cc1ccc(Cl)c(OC(F)F)c1)c1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is DGVHPWMKSQKPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N3O7S/c1-3-30-17(26)16-14(7-8-23-16)25(33(28,29)11-24-19(27)31-4-2)10-12-5-6-13(20)15(9-12)32-18(21)22/h5-9,18,23H,3-4,10-11H2,1-2H3,(H,24,27).
What are the key properties of ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 509.92 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-3-(difluoromethoxy)phenyl]methyl-[(ethoxycarbonylamino)methylsulfonyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 166517010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).