1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea

C12H18N4O5S — CID 118986455

IUPAC1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5S/c1-9-4-5-10(8-11(9)16(18)19)22(20,21)14-7-6-13-12(17)15(2)3/h4-5,8,14H,6-7H2,1-3H3,(H,13,17)
InChIKeyJCCGJLVSQGDNQR-UHFFFAOYSA-N
MW330.37 g/mol
LogP0.45
Rot. Bonds6

About 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea

1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea (PubChem CID 118986455) has the molecular formula C12H18N4O5S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
PubChem CID118986455
Molecular FormulaC12H18N4O5S
Molecular Weight330.37 g/mol
Exact Mass330.10
IUPAC Name1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O5S/c1-9-4-5-10(8-11(9)16(18)19)22(20,21)14-7-6-13-12(17)15(2)3/h4-5,8,14H,6-7H2,1-3H3,(H,13,17)
InChIKeyJCCGJLVSQGDNQR-UHFFFAOYSA-N
XLogP0.45
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea
CID 4039653
N-[2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 43398029
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-(3,3-dimethyl-2-oxobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64994000
N-(3-hydroxybutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 64910826
1,1-dimethyl-3-[2-[1-(4-methyl-3-nitrophenyl)ethylamino]ethyl]urea
CID 83107937
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 115363046

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea (CID 118986455) is 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea is Cc1ccc(S(=O)(=O)NCCNC(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea?
The InChIKey is JCCGJLVSQGDNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5S/c1-9-4-5-10(8-11(9)16(18)19)22(20,21)14-7-6-13-12(17)15(2)3/h4-5,8,14H,6-7H2,1-3H3,(H,13,17).
What are the key properties of 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea?
1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea has a molecular weight of 330.37 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]urea is sourced from PubChem (CID 118986455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).