CID 172861322

C29H28N2NaO6S — CID 172861322

IUPAC—
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NC(=O)C(C)C)cc1.[Na]
InChIInChI=1S/C29H28N2O6S.Na/c1-18(2)29(33)31-38(34,35)22-12-9-19(10-13-22)26(32)14-11-21-15-23(28(37-4)17-27(21)36-3)25-16-20-7-5-6-8-24(20)30-25;/h5-18,30H,1-4H3,(H,31,33);/b14-11+;
InChIKeyZJVLNHDHXAXRHS-JHGYPSGKSA-N
MW555.61 g/mol
LogP4.83
Rot. Bonds9

About CID 172861322

CID 172861322 (PubChem CID 172861322) has the molecular formula C29H28N2NaO6S and a molecular weight of 555.61 g/mol.

Molecular Properties

Compound NameCID 172861322
PubChem CID172861322
Molecular FormulaC29H28N2NaO6S
Molecular Weight555.61 g/mol
Exact Mass555.16
IUPAC Name—
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NC(=O)C(C)C)cc1.[Na]
InChIInChI=1S/C29H28N2O6S.Na/c1-18(2)29(33)31-38(34,35)22-12-9-19(10-13-22)26(32)14-11-21-15-23(28(37-4)17-27(21)36-3)25-16-20-7-5-6-8-24(20)30-25;/h5-18,30H,1-4H3,(H,31,33);/b14-11+;
InChIKeyZJVLNHDHXAXRHS-JHGYPSGKSA-N
XLogP4.83
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 172861322 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylacetamide
CID 11191334
CID 69490416
CID 69490416
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonyl-2-methylpropanimidate
CID 58800224
(1Z)-N-[4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]phenyl]sulfonylbutanimidate
CID 58800222
2,2-dimethylpropanoyl 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoate
CID 174462963
4-[(E)-3-[5-(1H-imidazo[4,5-b]pyridin-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
CID 10322199
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 11421699
3-(2-methoxy-5-methylsulfonylphenyl)-1-phenylprop-2-en-1-one
CID 54356724
N-(3-imidazol-1-ylpropyl)-4-[2-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzenesulfonamide
CID 69489993
4-[3-[2,4-dimethoxy-5-(1-methylpyrrol-2-yl)phenyl]prop-2-enoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 69494141
4-[(E)-3-[2,4-dimethoxy-5-(1-methylindol-2-yl)phenyl]prop-2-enoyl]benzoic acid
CID 10173610
4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-N-propylbenzenesulfonamide
CID 8828117

Frequently Asked Questions

What is the IUPAC name of CID 172861322?
The IUPAC name of CID 172861322 (CID 172861322) is not available.
What is the SMILES notation for CID 172861322?
The canonical SMILES for CID 172861322 is COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(S(=O)(=O)NC(=O)C(C)C)cc1.[Na].
What is the InChIKey of CID 172861322?
The InChIKey is ZJVLNHDHXAXRHS-JHGYPSGKSA-N. The full InChI is InChI=1S/C29H28N2O6S.Na/c1-18(2)29(33)31-38(34,35)22-12-9-19(10-13-22)26(32)14-11-21-15-23(28(37-4)17-27(21)36-3)25-16-20-7-5-6-8-24(20)30-25;/h5-18,30H,1-4H3,(H,31,33);/b14-11+;.
What are the key properties of CID 172861322?
CID 172861322 has a molecular weight of 555.61 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172861322 is sourced from PubChem (CID 172861322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).