N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide

C18H23N3O5S — CID 119976054

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(N)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S/c1-12(2)13-4-6-14(7-5-13)16(19)11-20-27(24,25)15-8-9-18(26-3)17(10-15)21(22)23/h4-10,12,16,20H,11,19H2,1-3H3
InChIKeyPGESPLQSWKYXQY-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.71
Rot. Bonds8

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 119976054) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID119976054
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC(N)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5S/c1-12(2)13-4-6-14(7-5-13)16(19)11-20-27(24,25)15-8-9-18(26-3)17(10-15)21(22)23/h4-10,12,16,20H,11,19H2,1-3H3
InChIKeyPGESPLQSWKYXQY-UHFFFAOYSA-N
XLogP2.71
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide;hydrochloride
CID 119976053
N-[(2S)-2-hydroxypropyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 83030727
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-6-nitrobenzenesulfonamide
CID 119975996
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide;hydrochloride
CID 119975991
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
N-cyclopropyl-4-methoxy-3-nitro-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 24511102
N-[2-(2-chlorophenyl)-2-(diethylamino)ethyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 16960227
N-(1,3-dihydroxypropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 65314295
N-(4-hydroxybutan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 115477856

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide (CID 119976054) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCC(N)c2ccc(C(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is PGESPLQSWKYXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12(2)13-4-6-14(7-5-13)16(19)11-20-27(24,25)15-8-9-18(26-3)17(10-15)21(22)23/h4-10,12,16,20H,11,19H2,1-3H3.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 119976054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).