N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide

C20H26N4O4S — CID 39982550

IUPACN-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H26N4O4S/c1-5-24(6-2)17-11-9-15(10-12-17)19(25)21-22-20(26)16-8-7-14(3)18(13-16)23-29(4,27)28/h7-13,23H,5-6H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyQEZDXEUPUFSQNS-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.29
Rot. Bonds7

About N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide

N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide (PubChem CID 39982550) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
PubChem CID39982550
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC NameN-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H26N4O4S/c1-5-24(6-2)17-11-9-15(10-12-17)19(25)21-22-20(26)16-8-7-14(3)18(13-16)23-29(4,27)28/h7-13,23H,5-6H2,1-4H3,(H,21,25)(H,22,26)
InChIKeyQEZDXEUPUFSQNS-UHFFFAOYSA-N
XLogP2.29
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(diethylamino)benzoyl]-4-(methylsulfonylmethyl)benzohydrazide
CID 9155961
3-(methanesulfonamido)-4-methyl-N,N-dipropylbenzamide
CID 134062114
N-[5-[[[4-[(4-chlorophenoxy)methyl]benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide
CID 55544586
N-[3-[[[4-(diethylamino)benzoyl]amino]carbamoyl]phenyl]-4-methylbenzenesulfonamide
CID 24636864
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
N-(4-ethoxyphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41465561
N,N-diethyl-2-methyl-5-[[(4-methylbenzoyl)amino]carbamoyl]benzenesulfonamide
CID 2648443
N-(4-fluorophenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 19062500
N'-[4-(diethylamino)benzoyl]-6-methylpyridine-3-carbohydrazide
CID 30288485
N-(3,4-dimethylphenyl)-3-(methanesulfonamido)-4-methylbenzamide
CID 41454864
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
2-[[3-(methanesulfonamido)-4-methylbenzoyl]amino]propanoic acid
CID 119225437

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide (CID 39982550) is N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide is CCN(CC)c1ccc(C(=O)NNC(=O)c2ccc(C)c(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide?
The InChIKey is QEZDXEUPUFSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-5-24(6-2)17-11-9-15(10-12-17)19(25)21-22-20(26)16-8-7-14(3)18(13-16)23-29(4,27)28/h7-13,23H,5-6H2,1-4H3,(H,21,25)(H,22,26).
What are the key properties of N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide?
N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide has a molecular weight of 418.52 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[4-(diethylamino)benzoyl]amino]carbamoyl]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 39982550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).