sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one

C30H29ClNNaO3S — CID 153401958

IUPACsodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one
SMILESCc1cccc(C)c1/C(N)=C(\COc1ccc(C2CC2c2ccc(S[O-])cc2)c(Cl)c1)C(=O)C1CC1.[Na+]
InChIInChI=1S/C30H30ClNO3S.Na/c1-17-4-3-5-18(2)28(17)29(32)26(30(33)20-6-7-20)16-35-21-10-13-23(27(31)14-21)25-15-24(25)19-8-11-22(36-34)12-9-19;/h3-5,8-14,20,24-25,34H,6-7,15-16,32H2,1-2H3;/q;+1/p-1/b29-26-;
InChIKeyOPACBXXFAXGGOO-DJUUNRNFSA-M
MW542.08 g/mol
LogP4.18
Rot. Bonds9

About sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one

sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one (PubChem CID 153401958) has the molecular formula C30H29ClNNaO3S and a molecular weight of 542.08 g/mol. Its IUPAC name is sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Namesodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one
PubChem CID153401958
Molecular FormulaC30H29ClNNaO3S
Molecular Weight542.08 g/mol
Exact Mass541.15
IUPAC Namesodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one
SMILESCc1cccc(C)c1/C(N)=C(\COc1ccc(C2CC2c2ccc(S[O-])cc2)c(Cl)c1)C(=O)C1CC1.[Na+]
InChIInChI=1S/C30H30ClNO3S.Na/c1-17-4-3-5-18(2)28(17)29(32)26(30(33)20-6-7-20)16-35-21-10-13-23(27(31)14-21)25-15-24(25)19-8-11-22(36-34)12-9-19;/h3-5,8-14,20,24-25,34H,6-7,15-16,32H2,1-2H3;/q;+1/p-1/b29-26-;
InChIKeyOPACBXXFAXGGOO-DJUUNRNFSA-M
XLogP4.18
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.08
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one (CID 153401958) is sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one is Cc1cccc(C)c1/C(N)=C(\COc1ccc(C2CC2c2ccc(S[O-])cc2)c(Cl)c1)C(=O)C1CC1.[Na+].
What is the InChIKey of sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one?
The InChIKey is OPACBXXFAXGGOO-DJUUNRNFSA-M. The full InChI is InChI=1S/C30H30ClNO3S.Na/c1-17-4-3-5-18(2)28(17)29(32)26(30(33)20-6-7-20)16-35-21-10-13-23(27(31)14-21)25-15-24(25)19-8-11-22(36-34)12-9-19;/h3-5,8-14,20,24-25,34H,6-7,15-16,32H2,1-2H3;/q;+1/p-1/b29-26-;.
What are the key properties of sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one?
sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one has a molecular weight of 542.08 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-3-amino-2-[[3-chloro-4-[2-(4-sulfenatophenyl)cyclopropyl]phenoxy]methyl]-1-cyclopropyl-3-(2,6-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 153401958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).