CID 143015544

C32H38N3O7S+ — CID 143015544

IUPAC—
SMILESCOc1c(N[S+](C)(=O)O)cc(C(C)(C)C)cc1N1C(=O)C=C(c2ccc(OCCN3CCOCC3)c3ccccc23)C1=O
InChIInChI=1S/C32H37N3O7S/c1-32(2,3)21-18-26(33-43(5,38)39)30(40-4)27(19-21)35-29(36)20-25(31(35)37)23-10-11-28(24-9-7-6-8-22(23)24)42-17-14-34-12-15-41-16-13-34/h6-11,18-20H,12-17H2,1-5H3,(H-,33,38,39)/p+1
InChIKeySMSKMFURNLHAQO-UHFFFAOYSA-O
MW608.74 g/mol
LogP4.74
Rot. Bonds9

About CID 143015544

CID 143015544 (PubChem CID 143015544) has the molecular formula C32H38N3O7S+ and a molecular weight of 608.74 g/mol.

Molecular Properties

Compound NameCID 143015544
PubChem CID143015544
Molecular FormulaC32H38N3O7S+
Molecular Weight608.74 g/mol
Exact Mass608.24
IUPAC Name—
SMILESCOc1c(N[S+](C)(=O)O)cc(C(C)(C)C)cc1N1C(=O)C=C(c2ccc(OCCN3CCOCC3)c3ccccc23)C1=O
InChIInChI=1S/C32H37N3O7S/c1-32(2,3)21-18-26(33-43(5,38)39)30(40-4)27(19-21)35-29(36)20-25(31(35)37)23-10-11-28(24-9-7-6-8-22(23)24)42-17-14-34-12-15-41-16-13-34/h6-11,18-20H,12-17H2,1-5H3,(H-,33,38,39)/p+1
InChIKeySMSKMFURNLHAQO-UHFFFAOYSA-O
XLogP4.74
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-tert-butyl-2-methoxy-3-[3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2,5-dioxopyrrol-1-yl]phenyl]ethanesulfonamide
CID 25062534
N-[5-tert-butyl-3-[2,5-dihydroxy-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]pyrrol-1-yl]-2-methoxyphenyl]methanesulfonamide
CID 90837679
5-tert-butyl-2-methoxy-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-3-nitrobenzamide
CID 57419061
N-(5-tert-butyl-2-methoxy-3-methylphenyl)-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-nitrosoacetamide
CID 90812283
N-[5-tert-butyl-2-methoxy-3-(propylsulfonylamino)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 67091351
2-[[5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]phenyl]sulfamoyl]acetic acid
CID 127033751
N-[5-tert-butyl-2-methoxy-3-(2H-tetrazol-5-yl)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 24966817
(Z)-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]but-2-enamide
CID 67819408
2-(5-tert-butyl-2-methoxy-3-nitrophenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide
CID 57418855
5-tert-butyl-2-methoxy-3-[[2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetyl]amino]-N-pyridin-2-ylbenzamide
CID 52934942
N-[3-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethylsulfonylamino)-5-tert-butyl-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide chloride
CID 127034025
3-(2,3-dimethoxyphenyl)-N-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]benzamide
CID 59553486

Frequently Asked Questions

What is the IUPAC name of CID 143015544?
The IUPAC name of CID 143015544 (CID 143015544) is not available.
What is the SMILES notation for CID 143015544?
The canonical SMILES for CID 143015544 is COc1c(N[S+](C)(=O)O)cc(C(C)(C)C)cc1N1C(=O)C=C(c2ccc(OCCN3CCOCC3)c3ccccc23)C1=O.
What is the InChIKey of CID 143015544?
The InChIKey is SMSKMFURNLHAQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37N3O7S/c1-32(2,3)21-18-26(33-43(5,38)39)30(40-4)27(19-21)35-29(36)20-25(31(35)37)23-10-11-28(24-9-7-6-8-22(23)24)42-17-14-34-12-15-41-16-13-34/h6-11,18-20H,12-17H2,1-5H3,(H-,33,38,39)/p+1.
What are the key properties of CID 143015544?
CID 143015544 has a molecular weight of 608.74 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143015544 is sourced from PubChem (CID 143015544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).