10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

C20H21ClN4O7S2 — CID 11720680

IUPAC10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(S(=O)(=O)N3CCOCC3)cc1CS2(=O)=O
InChIInChI=1S/C20H21ClN4O7S2/c1-11-6-12(19(26)24-20(22)23)8-16-17(11)32-18-13(10-33(16,27)28)7-14(9-15(18)21)34(29,30)25-2-4-31-5-3-25/h6-9H,2-5,10H2,1H3,(H4,22,23,24,26)
InChIKeyGKEDDDPAIKTFTF-UHFFFAOYSA-N
MW529.00 g/mol
LogP1.16
Rot. Bonds3

About 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide

10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (PubChem CID 11720680) has the molecular formula C20H21ClN4O7S2 and a molecular weight of 529.00 g/mol. Its IUPAC name is 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.

Molecular Properties

Compound Name10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
PubChem CID11720680
Molecular FormulaC20H21ClN4O7S2
Molecular Weight529.00 g/mol
Exact Mass528.05
IUPAC Name10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
SMILESCc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(S(=O)(=O)N3CCOCC3)cc1CS2(=O)=O
InChIInChI=1S/C20H21ClN4O7S2/c1-11-6-12(19(26)24-20(22)23)8-16-17(11)32-18-13(10-33(16,27)28)7-14(9-15(18)21)34(29,30)25-2-4-31-5-3-25/h6-9H,2-5,10H2,1H3,(H4,22,23,24,26)
InChIKeyGKEDDDPAIKTFTF-UHFFFAOYSA-N
XLogP1.16
TPSA171.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.00
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide with MolForge

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Related Compounds

methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728454
sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 23692980
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
(2,6-dimethylphenyl) 3-morpholin-4-ylsulfonylbenzoate
CID 2679308
4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
CID 22076628
2-chloro-4-morpholin-4-ylsulfonylphenol
CID 3821405
2-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106919912
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 43816576
3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride
CID 67846321
(2-chloro-5-methylphenyl) 4-morpholin-4-ylsulfonylbenzoate
CID 7749830

Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The IUPAC name of 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide (CID 11720680) is 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide.
What is the SMILES notation for 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The canonical SMILES for 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is Cc1cc(C(=O)N=C(N)N)cc2c1Oc1c(Cl)cc(S(=O)(=O)N3CCOCC3)cc1CS2(=O)=O.
What is the InChIKey of 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
The InChIKey is GKEDDDPAIKTFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O7S2/c1-11-6-12(19(26)24-20(22)23)8-16-17(11)32-18-13(10-33(16,27)28)7-14(9-15(18)21)34(29,30)25-2-4-31-5-3-25/h6-9H,2-5,10H2,1H3,(H4,22,23,24,26).
What are the key properties of 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide?
10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide has a molecular weight of 529.00 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(diaminomethylidene)-1-methyl-8-morpholin-4-ylsulfonyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide is sourced from PubChem (CID 11720680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).