(Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea

C23H37N3O8S — CID 70473753

IUPAC(Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea
SMILESCCN(CC)CCNC(=O)N(CCOc1ccc(S(C)(=O)=O)cc1)C(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H33N3O4S.C4H4O4/c1-6-21(7-2)13-12-20-19(23)22(16(3)4)14-15-26-17-8-10-18(11-9-17)27(5,24)25;5-3(6)1-2-4(7)8/h8-11,16H,6-7,12-15H2,1-5H3,(H,20,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRKMWXPQHVSZPCO-BTJKTKAUSA-N
MW515.63 g/mol
LogP1.94
Rot. Bonds13

About (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea

(Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea (PubChem CID 70473753) has the molecular formula C23H37N3O8S and a molecular weight of 515.63 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea
PubChem CID70473753
Molecular FormulaC23H37N3O8S
Molecular Weight515.63 g/mol
Exact Mass515.23
IUPAC Name(Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea
SMILESCCN(CC)CCNC(=O)N(CCOc1ccc(S(C)(=O)=O)cc1)C(C)C.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C19H33N3O4S.C4H4O4/c1-6-21(7-2)13-12-20-19(23)22(16(3)4)14-15-26-17-8-10-18(11-9-17)27(5,24)25;5-3(6)1-2-4(7)8/h8-11,16H,6-7,12-15H2,1-5H3,(H,20,23);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRKMWXPQHVSZPCO-BTJKTKAUSA-N
XLogP1.94
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea?
The IUPAC name of (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea (CID 70473753) is (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea is CCN(CC)CCNC(=O)N(CCOc1ccc(S(C)(=O)=O)cc1)C(C)C.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea?
The InChIKey is RKMWXPQHVSZPCO-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H33N3O4S.C4H4O4/c1-6-21(7-2)13-12-20-19(23)22(16(3)4)14-15-26-17-8-10-18(11-9-17)27(5,24)25;5-3(6)1-2-4(7)8/h8-11,16H,6-7,12-15H2,1-5H3,(H,20,23);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea?
(Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea has a molecular weight of 515.63 g/mol, XLogP of 1.94, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[2-(diethylamino)ethyl]-1-[2-(4-methylsulfonylphenoxy)ethyl]-1-propan-2-ylurea is sourced from PubChem (CID 70473753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).