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

C21H22BrN3O3S3 — CID 127032946

IUPAC(8S)-N-[(E)-(2-bromophenyl)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/c2ccccc2Br)SCCS3)cc1
InChIInChI=1S/C21H22BrN3O3S3/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
InChIKeyZQPCRUDVYIJNEM-QMFLXTPQSA-N
MW540.53 g/mol
LogP3.85
Rot. Bonds5

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

(8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 127032946) has the molecular formula C21H22BrN3O3S3 and a molecular weight of 540.53 g/mol. Its IUPAC name is (8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID127032946
Molecular FormulaC21H22BrN3O3S3
Molecular Weight540.53 g/mol
Exact Mass539.00
IUPAC Name(8S)-N-[(E)-(2-bromophenyl)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/c2ccccc2Br)SCCS3)cc1
InChIInChI=1S/C21H22BrN3O3S3/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
InChIKeyZQPCRUDVYIJNEM-QMFLXTPQSA-N
XLogP3.85
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 53.85
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-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 127033306
(3S)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 135852699
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
CID 59079718
N'-[(E)-(2-bromophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 45054503
N-[(Z)-(2-bromophenyl)methylideneamino]-3-(4-methylphenyl)thiophene-2-carboxamide
CID 9027531
1,4-bis(benzenesulfonyl)-N-[(2-hydroxyphenyl)methylideneamino]piperazine-2-carboxamide
CID 4194827
N-[(Z)-(2-bromophenyl)methylideneamino]cyclohexanecarboxamide
CID 6079987
2-(azepan-1-yl)-N-[(E)-(2-bromophenyl)methylideneamino]acetamide
CID 6894512
N-[(2-bromophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2351057
trans-(1R,2R)-N-[(E)-(2-bromophenyl)methylideneamino]-2-ethoxy-2-phenylcyclopropane-1-carboxamide
CID 7628451
N-[(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 3959146
(4Z,8Z)-N-[(E)-(2-bromophenyl)methylideneamino]bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 56691529

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 127032946) is (8S)-N-[(E)-(2-bromophenyl)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-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[(E)-(2-bromophenyl)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/c2ccccc2Br)SCCS3)cc1.
What is the InChIKey of (8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is ZQPCRUDVYIJNEM-QMFLXTPQSA-N. The full InChI is InChI=1S/C21H22BrN3O3S3/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-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 540.53 g/mol, XLogP of 3.85, 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-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 127032946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).