N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate

C22H30ClN3O5S — CID 110193412

IUPACN,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate
SMILESCCCN(CC)CC.COC(=O)NS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C15H13ClN2O5S.C7H17N/c1-23-15(20)18-24(21,22)17-13-8-7-11(16)9-12(13)14(19)10-5-3-2-4-6-10;1-4-7-8(5-2)6-3/h2-9,17H,1H3,(H,18,20);4-7H2,1-3H3
InChIKeyZZYNXJCRRUPOJX-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.32
Rot. Bonds9

About N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate

N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate (PubChem CID 110193412) has the molecular formula C22H30ClN3O5S and a molecular weight of 484.02 g/mol. Its IUPAC name is N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate.

Molecular Properties

Compound NameN,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate
PubChem CID110193412
Molecular FormulaC22H30ClN3O5S
Molecular Weight484.02 g/mol
Exact Mass483.16
IUPAC NameN,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate
SMILESCCCN(CC)CC.COC(=O)NS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C15H13ClN2O5S.C7H17N/c1-23-15(20)18-24(21,22)17-13-8-7-11(16)9-12(13)14(19)10-5-3-2-4-6-10;1-4-7-8(5-2)6-3/h2-9,17H,1H3,(H,18,20);4-7H2,1-3H3
InChIKeyZZYNXJCRRUPOJX-UHFFFAOYSA-N
XLogP4.32
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate
CID 110193413
[5-chloro-2-(methoxyamino)phenyl]-phenylmethanone
CID 145356956
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266
[5-chloro-2-(prop-2-ynylamino)phenyl]-phenylmethanone
CID 528283
N-(2-benzoyl-4-chlorophenyl)-4-fluoro-3-methylbenzenesulfonamide
CID 100695353
(2R)-N-(2-benzoyl-4-chlorophenyl)-2-methylpentanamide
CID 879686
[5-chloro-2-[3-(dimethylamino)propylamino]phenyl]-phenylmethanone;hydrochloride
CID 162143161
2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride
CID 3057618
methyl 2-(methoxycarbonylsulfamoylamino)benzoate
CID 115872550
N-(2-benzoyl-4-chlorophenyl)-2-[ethyl-(4-fluorophenyl)sulfonylamino]acetamide
CID 45372698
N-(2-benzoyl-4-chlorophenyl)-2-nitrosobenzenesulfonamide
CID 87059878
N-(2-benzoyl-4-chlorophenyl)-2-iodoacetamide
CID 12500538

Frequently Asked Questions

What is the IUPAC name of N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate?
The IUPAC name of N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate (CID 110193412) is N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate.
What is the SMILES notation for N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate?
The canonical SMILES for N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate is CCCN(CC)CC.COC(=O)NS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate?
The InChIKey is ZZYNXJCRRUPOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5S.C7H17N/c1-23-15(20)18-24(21,22)17-13-8-7-11(16)9-12(13)14(19)10-5-3-2-4-6-10;1-4-7-8(5-2)6-3/h2-9,17H,1H3,(H,18,20);4-7H2,1-3H3.
What are the key properties of N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate?
N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate has a molecular weight of 484.02 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylpropan-1-amine;methyl N-[(2-benzoyl-4-chlorophenyl)sulfamoyl]carbamate is sourced from PubChem (CID 110193412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).