CID 158215415

C21H23NO5S — CID 158215415

IUPAC—
SMILESCCCCOc1ccc(C(=O)c2c(C)oc3ccc(C)cc23)cc1.N=S(=O)=O
InChIInChI=1S/C21H22O3.HNO2S/c1-4-5-12-23-17-9-7-16(8-10-17)21(22)20-15(3)24-19-11-6-14(2)13-18(19)20;1-4(2)3/h6-11,13H,4-5,12H2,1-3H3;1H
InChIKeyGCOWPXHEWNBABJ-UHFFFAOYSA-N
MW401.48 g/mol
LogP5.09
Rot. Bonds6

About CID 158215415

CID 158215415 (PubChem CID 158215415) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol.

Molecular Properties

Compound NameCID 158215415
PubChem CID158215415
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name—
SMILESCCCCOc1ccc(C(=O)c2c(C)oc3ccc(C)cc23)cc1.N=S(=O)=O
InChIInChI=1S/C21H22O3.HNO2S/c1-4-5-12-23-17-9-7-16(8-10-17)21(22)20-15(3)24-19-11-6-14(2)13-18(19)20;1-4(2)3/h6-11,13H,4-5,12H2,1-3H3;1H
InChIKeyGCOWPXHEWNBABJ-UHFFFAOYSA-N
XLogP5.09
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-methoxyphenyl)methanone
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2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
(5-amino-2-butyl-1-benzofuran-3-yl)-[4-(3-chloropropoxy)phenyl]methanone
CID 56926412
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
CID 158430443
CID 158430443
(5-methoxy-2-methyl-1-benzofuran-3-yl)-phenylmethanone
CID 900013
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]-N-methylmethanesulfonamide;4-methylbenzenesulfonic acid
CID 19754270
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 19754398
[4-(2-bromoethoxy)phenyl]-(2-butyl-5-nitro-1-benzofuran-3-yl)methanone
CID 19754380
N',3-diamino-4-oxo-6-(4-pentadecoxybenzoyl)chromene-2-carboximidamide
CID 70223026
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517

Frequently Asked Questions

What is the IUPAC name of CID 158215415?
The IUPAC name of CID 158215415 (CID 158215415) is not available.
What is the SMILES notation for CID 158215415?
The canonical SMILES for CID 158215415 is CCCCOc1ccc(C(=O)c2c(C)oc3ccc(C)cc23)cc1.N=S(=O)=O.
What is the InChIKey of CID 158215415?
The InChIKey is GCOWPXHEWNBABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3.HNO2S/c1-4-5-12-23-17-9-7-16(8-10-17)21(22)20-15(3)24-19-11-6-14(2)13-18(19)20;1-4(2)3/h6-11,13H,4-5,12H2,1-3H3;1H.
What are the key properties of CID 158215415?
CID 158215415 has a molecular weight of 401.48 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158215415 is sourced from PubChem (CID 158215415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).