N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride

C13H17Cl2N5O5S — CID 67846321

IUPACN-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)N2CCOCC2)c1
InChIInChI=1S/C13H16ClN5O5S.ClH/c14-9-2-1-8(11(20)17-12(15)16)7-10(9)25(22,23)18-13(21)19-3-5-24-6-4-19;/h1-2,7H,3-6H2,(H,18,21)(H4,15,16,17,20);1H
InChIKeyRTYLYNJGNFULRR-UHFFFAOYSA-N
MW426.28 g/mol
LogP-0.09
Rot. Bonds3

About N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride

N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride (PubChem CID 67846321) has the molecular formula C13H17Cl2N5O5S and a molecular weight of 426.28 g/mol. Its IUPAC name is N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride
PubChem CID67846321
Molecular FormulaC13H17Cl2N5O5S
Molecular Weight426.28 g/mol
Exact Mass425.03
IUPAC NameN-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)N2CCOCC2)c1
InChIInChI=1S/C13H16ClN5O5S.ClH/c14-9-2-1-8(11(20)17-12(15)16)7-10(9)25(22,23)18-13(21)19-3-5-24-6-4-19;/h1-2,7H,3-6H2,(H,18,21)(H4,15,16,17,20);1H
InChIKeyRTYLYNJGNFULRR-UHFFFAOYSA-N
XLogP-0.09
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(diaminomethylidene)-3-sulfamoylbenzamide;hydrochloride
CID 19096090
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 1087746
(4-chloro-3-methylsulfonylphenyl)-morpholin-4-ylmethanone
CID 26583462
2-methylpropyl N-(3,4-dichlorobenzoyl)morpholine-4-carboximidate
CID 4555643
(2-amino-2-oxoethyl) 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 7667130
2-chloro-N-(2,3-dimethylphenyl)-5-(morpholine-4-carbonyl)benzenesulfonamide
CID 1289241
4-chloro-3-[(2-methyl-2-morpholin-4-ylpropyl)sulfamoyl]benzoic acid
CID 45412722
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
(2-morpholin-4-yl-2-oxoethyl) 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2433649
4-(4-aminopiperidin-1-yl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 19377835
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride?
The IUPAC name of N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride (CID 67846321) is N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)N2CCOCC2)c1.
What is the InChIKey of N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride?
The InChIKey is RTYLYNJGNFULRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O5S.ClH/c14-9-2-1-8(11(20)17-12(15)16)7-10(9)25(22,23)18-13(21)19-3-5-24-6-4-19;/h1-2,7H,3-6H2,(H,18,21)(H4,15,16,17,20);1H.
What are the key properties of N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride?
N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride has a molecular weight of 426.28 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(diaminomethylidenecarbamoyl)phenyl]sulfonylmorpholine-4-carboxamide;hydrochloride is sourced from PubChem (CID 67846321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).