4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide

C31H27N3O4S3 — CID 171038414

IUPAC4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide
SMILESCc1ccc2c(c1)N(C(=O)COc1ccc3ccccc3c1)C(C)(C)c1ss/c(=N\c3ccc(S(N)(=O)=O)cc3)c1-2
InChIInChI=1S/C31H27N3O4S3/c1-19-8-15-25-26(16-19)34(27(35)18-38-23-12-9-20-6-4-5-7-21(20)17-23)31(2,3)29-28(25)30(40-39-29)33-22-10-13-24(14-11-22)41(32,36)37/h4-17H,18H2,1-3H3,(H2,32,36,37)/b33-30-
InChIKeyMZSBYPJLKAIXFF-MEIHLTSWSA-N
MW601.78 g/mol
LogP6.48
Rot. Bonds5

About 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide

4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide (PubChem CID 171038414) has the molecular formula C31H27N3O4S3 and a molecular weight of 601.78 g/mol. Its IUPAC name is 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide
PubChem CID171038414
Molecular FormulaC31H27N3O4S3
Molecular Weight601.78 g/mol
Exact Mass601.12
IUPAC Name4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide
SMILESCc1ccc2c(c1)N(C(=O)COc1ccc3ccccc3c1)C(C)(C)c1ss/c(=N\c3ccc(S(N)(=O)=O)cc3)c1-2
InChIInChI=1S/C31H27N3O4S3/c1-19-8-15-25-26(16-19)34(27(35)18-38-23-12-9-20-6-4-5-7-21(20)17-23)31(2,3)29-28(25)30(40-39-29)33-22-10-13-24(14-11-22)41(32,36)37/h4-17H,18H2,1-3H3,(H2,32,36,37)/b33-30-
InChIKeyMZSBYPJLKAIXFF-MEIHLTSWSA-N
XLogP6.48
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide (CID 171038414) is 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide is Cc1ccc2c(c1)N(C(=O)COc1ccc3ccccc3c1)C(C)(C)c1ss/c(=N\c3ccc(S(N)(=O)=O)cc3)c1-2.
What is the InChIKey of 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide?
The InChIKey is MZSBYPJLKAIXFF-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H27N3O4S3/c1-19-8-15-25-26(16-19)34(27(35)18-38-23-12-9-20-6-4-5-7-21(20)17-23)31(2,3)29-28(25)30(40-39-29)33-22-10-13-24(14-11-22)41(32,36)37/h4-17H,18H2,1-3H3,(H2,32,36,37)/b33-30-.
What are the key properties of 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide?
4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide has a molecular weight of 601.78 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4,7-trimethyl-5-(2-naphthalen-2-yloxyacetyl)dithiolo[3,4-c]quinolin-1-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 171038414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).