(8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C21H22ClN3O3S3 — CID 127033306

IUPAC(8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2Cl)SCCS3)cc1
InChIInChI=1S/C21H22ClN3O3S3/c1-15-6-8-17(9-7-15)31(27,28)25-14-21(29-10-11-30-21)12-19(25)20(26)24-23-13-16-4-2-3-5-18(16)22/h2-9,13,19H,10-12,14H2,1H3,(H,24,26)/b23-13+/t19-/m0/s1
InChIKeyPCLXIUKSLGIXPH-QMFLXTPQSA-N
MW496.08 g/mol
LogP3.74
Rot. Bonds5

About (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 127033306) has the molecular formula C21H22ClN3O3S3 and a molecular weight of 496.08 g/mol. Its IUPAC name is (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID127033306
Molecular FormulaC21H22ClN3O3S3
Molecular Weight496.08 g/mol
Exact Mass495.05
IUPAC Name(8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2Cl)SCCS3)cc1
InChIInChI=1S/C21H22ClN3O3S3/c1-15-6-8-17(9-7-15)31(27,28)25-14-21(29-10-11-30-21)12-19(25)20(26)24-23-13-16-4-2-3-5-18(16)22/h2-9,13,19H,10-12,14H2,1H3,(H,24,26)/b23-13+/t19-/m0/s1
InChIKeyPCLXIUKSLGIXPH-QMFLXTPQSA-N
XLogP3.74
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.08
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 127032946
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 46495512
N-[(E)-(2-chlorophenyl)methylideneamino]cyclopropanecarboxamide
CID 5334576
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92644228
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588805
(2S)-1,4-bis(benzenesulfonyl)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]piperazine-2-carboxamide
CID 124544409
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
CID 59079718
N-[(Z)-(2-chlorophenyl)methylideneamino]-2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 92644376
2-[2-[(Z)-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6140963
1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 4194827
N-[(E)-(2-chlorophenyl)methylideneamino]-4-methylsulfonylbenzamide
CID 155806357

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 127033306) is (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)N/N=C/c2ccccc2Cl)SCCS3)cc1.
What is the InChIKey of (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is PCLXIUKSLGIXPH-QMFLXTPQSA-N. The full InChI is InChI=1S/C21H22ClN3O3S3/c1-15-6-8-17(9-7-15)31(27,28)25-14-21(29-10-11-30-21)12-19(25)20(26)24-23-13-16-4-2-3-5-18(16)22/h2-9,13,19H,10-12,14H2,1H3,(H,24,26)/b23-13+/t19-/m0/s1.
What are the key properties of (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 496.08 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 127033306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).