CID 132558385

C30H30N2O4S — CID 132558385

IUPAC—
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@]3(C=Nc4ccccc43)[C@]3(C[C@@H]3C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C30H30N2O4S/c1-22-12-14-24(15-13-22)37(34,35)32-17-7-16-29(20-31-27-11-6-5-10-25(27)29)30(21-32)18-26(30)28(33)36-19-23-8-3-2-4-9-23/h2-6,8-15,20,26H,7,16-19,21H2,1H3/t26-,29+,30-/m1/s1
InChIKeyROPOLBMOEFQXFP-JJZPZGAKSA-N
MW514.65 g/mol
LogP5.18
Rot. Bonds5

About CID 132558385

CID 132558385 (PubChem CID 132558385) has the molecular formula C30H30N2O4S and a molecular weight of 514.65 g/mol.

Molecular Properties

Compound NameCID 132558385
PubChem CID132558385
Molecular FormulaC30H30N2O4S
Molecular Weight514.65 g/mol
Exact Mass514.19
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@]3(C=Nc4ccccc43)[C@]3(C[C@@H]3C(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C30H30N2O4S/c1-22-12-14-24(15-13-22)37(34,35)32-17-7-16-29(20-31-27-11-6-5-10-25(27)29)30(21-32)18-26(30)28(33)36-19-23-8-3-2-4-9-23/h2-6,8-15,20,26H,7,16-19,21H2,1H3/t26-,29+,30-/m1/s1
InChIKeyROPOLBMOEFQXFP-JJZPZGAKSA-N
XLogP5.18
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11363289
(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
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(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
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ethyl 3-benzyl-1-thiophen-3-ylsulfonylpiperidine-3-carboxylate
CID 45232505
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Frequently Asked Questions

What is the IUPAC name of CID 132558385?
The IUPAC name of CID 132558385 (CID 132558385) is not available.
What is the SMILES notation for CID 132558385?
The canonical SMILES for CID 132558385 is Cc1ccc(S(=O)(=O)N2CCC[C@@]3(C=Nc4ccccc43)[C@]3(C[C@@H]3C(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of CID 132558385?
The InChIKey is ROPOLBMOEFQXFP-JJZPZGAKSA-N. The full InChI is InChI=1S/C30H30N2O4S/c1-22-12-14-24(15-13-22)37(34,35)32-17-7-16-29(20-31-27-11-6-5-10-25(27)29)30(21-32)18-26(30)28(33)36-19-23-8-3-2-4-9-23/h2-6,8-15,20,26H,7,16-19,21H2,1H3/t26-,29+,30-/m1/s1.
What are the key properties of CID 132558385?
CID 132558385 has a molecular weight of 514.65 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132558385 is sourced from PubChem (CID 132558385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).