N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide

C27H19Cl2N3O5S2 — CID 44627398

IUPACN-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIInChI=1S/C27H19Cl2N3O5S2/c1-32-20-8-4-7-16(11-12-21(33)31-39(36,37)22-14-19(28)25(29)38-22)23(20)24(27(32)35)30-26(34)18-10-9-15-5-2-3-6-17(15)13-18/h2-14,24H,1H3,(H,30,34)(H,31,33)/b12-11+
InChIKeyLEOYZGDFRWUAOZ-VAWYXSNFSA-N
MW600.51 g/mol
LogP5.17
Rot. Bonds6

About N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide

N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide (PubChem CID 44627398) has the molecular formula C27H19Cl2N3O5S2 and a molecular weight of 600.51 g/mol. Its IUPAC name is N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide
PubChem CID44627398
Molecular FormulaC27H19Cl2N3O5S2
Molecular Weight600.51 g/mol
Exact Mass599.01
IUPAC NameN-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide
SMILESCN1C(=O)C(NC(=O)c2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIInChI=1S/C27H19Cl2N3O5S2/c1-32-20-8-4-7-16(11-12-21(33)31-39(36,37)22-14-19(28)25(29)38-22)23(20)24(27(32)35)30-26(34)18-10-9-15-5-2-3-6-17(15)13-18/h2-14,24H,1H3,(H,30,34)(H,31,33)/b12-11+
InChIKeyLEOYZGDFRWUAOZ-VAWYXSNFSA-N
XLogP5.17
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-{[1-(4-methylbenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}thiophene-2-sulfonamide
CID 16030927
5-Chloro-N-{[1-(3-methylbenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}thiophene-2-sulfonamide
CID 16030959
N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-4-yl]propanamide
CID 44627175
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(1-(naphthalen-2-ylmethyl)-2-oxoindolin-7-yl)acrylamide
CID 46885387
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(1-(naphthalen-2-ylmethyl)-2,3-dioxoindolin-7-yl)acrylamide
CID 46885654
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(3-methyl-1-(naphthalen-2-ylmethyl)-2-oxoindolin-7-yl)acrylamide
CID 46885686
N-(4,5-dichlorothiophen-2-ylsulfonyl)-3-(3,3-difluoro-1-(naphthalen-2-ylmethyl)-2-oxoindolin-7-yl)acrylamide
CID 46885882
(2R)-N-(4-chlorophenyl)-1-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-2-carboxamide
CID 145953498
1-((5-chlorothiophen-2-yl)sulfonyl)-N-(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)piperidine-3-carboxamide
CID 44027683
1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(5-oxo-2,3-dihydro-1H-pyrrolo[2,3-g]isoquinolin-6-yl)phenyl]urea
CID 10186251
5-chloro-N-[2-[[3-[(4-fluoroanilino)methyl]phenyl]methyl]-1-oxo-3H-isoindol-4-yl]thiophene-2-carboxamide
CID 22337087
3-[7-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310798

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide (CID 44627398) is N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide is CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21.
What is the InChIKey of N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide?
The InChIKey is LEOYZGDFRWUAOZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H19Cl2N3O5S2/c1-32-20-8-4-7-16(11-12-21(33)31-39(36,37)22-14-19(28)25(29)38-22)23(20)24(27(32)35)30-26(34)18-10-9-15-5-2-3-6-17(15)13-18/h2-14,24H,1H3,(H,30,34)(H,31,33)/b12-11+.
What are the key properties of N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide?
N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide has a molecular weight of 600.51 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-oxoprop-1-enyl]-1-methyl-2-oxo-3H-indol-3-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 44627398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).