CID 172700372

C32H40N2NaO6S — CID 172700372

IUPAC—
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1.[Na]
InChIInChI=1S/C32H40N2O6S.Na/c1-22(2)26-13-10-14-27(23(3)4)30(26)40-41(36,37)33-31(35)32(24-11-9-12-25(21-24)38-5)17-19-34(20-18-32)28-15-7-8-16-29(28)39-6;/h7-16,21-23H,17-20H2,1-6H3,(H,33,35);
InChIKeyCWOXFCCQFOXKQF-UHFFFAOYSA-N
MW603.74 g/mol
LogP5.55
Rot. Bonds10

About CID 172700372

CID 172700372 (PubChem CID 172700372) has the molecular formula C32H40N2NaO6S and a molecular weight of 603.74 g/mol.

Molecular Properties

Compound NameCID 172700372
PubChem CID172700372
Molecular FormulaC32H40N2NaO6S
Molecular Weight603.74 g/mol
Exact Mass603.25
IUPAC Name—
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1.[Na]
InChIInChI=1S/C32H40N2O6S.Na/c1-22(2)26-13-10-14-27(23(3)4)30(26)40-41(36,37)33-31(35)32(24-11-9-12-25(21-24)38-5)17-19-34(20-18-32)28-15-7-8-16-29(28)39-6;/h7-16,21-23H,17-20H2,1-6H3,(H,33,35);
InChIKeyCWOXFCCQFOXKQF-UHFFFAOYSA-N
XLogP5.55
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate;hydrochloride
CID 23161186
1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 23160979
[2,6-di(propan-2-yl)phenyl] N-[4-[3-(3-hydroxypropoxy)phenyl]-1-pyrimidin-2-ylpiperidine-4-carbonyl]sulfamate
CID 46202247
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)sulfonyl-1-phenylpiperidine-4-carbonyl]sulfamate
CID 59709054
N-ethyl-1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepane-4-carboxamide
CID 58851187
[2,6-di(propan-2-yl)phenyl] N-[4-(3-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-4-carbonyl]-N-methylsulfamate
CID 46201910
sulfamoyl 2-[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]acetate
CID 87741441
1-[3-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea
CID 44590614
N-[1-(1,3-benzoxazol-2-yl)-4-(3-methoxyphenyl)piperidine-4-carbonyl]sulfamate
CID 23161144
1-(2-methoxyphenyl)-4-(3-methoxyphenyl)-4-(phenoxymethyl)piperidine
CID 23133870
N-[[1-(2-methoxyphenyl)-4-(3-methoxyphenyl)azepan-4-yl]methyl]benzamide
CID 58851192
1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[[1-[2-(2-hydroxyethoxy)phenyl]-4-(3-methoxyphenyl)piperidin-4-yl]methyl]urea;dihydrochloride
CID 90664922

Frequently Asked Questions

What is the IUPAC name of CID 172700372?
The IUPAC name of CID 172700372 (CID 172700372) is not available.
What is the SMILES notation for CID 172700372?
The canonical SMILES for CID 172700372 is COc1cccc(C2(C(=O)NS(=O)(=O)Oc3c(C(C)C)cccc3C(C)C)CCN(c3ccccc3OC)CC2)c1.[Na].
What is the InChIKey of CID 172700372?
The InChIKey is CWOXFCCQFOXKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O6S.Na/c1-22(2)26-13-10-14-27(23(3)4)30(26)40-41(36,37)33-31(35)32(24-11-9-12-25(21-24)38-5)17-19-34(20-18-32)28-15-7-8-16-29(28)39-6;/h7-16,21-23H,17-20H2,1-6H3,(H,33,35);.
What are the key properties of CID 172700372?
CID 172700372 has a molecular weight of 603.74 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172700372 is sourced from PubChem (CID 172700372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).