4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide

C18H21N3O5S — CID 133459971

IUPAC4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCOC1(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C18H21N3O5S/c1-26-18(10-5-11-18)13-19-16-9-8-15(12-17(16)21(22)23)27(24,25)20-14-6-3-2-4-7-14/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3
InChIKeyCQTGCHFEBDOASG-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.38
Rot. Bonds8

About 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide

4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 133459971) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID133459971
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCOC1(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CCC1
InChIInChI=1S/C18H21N3O5S/c1-26-18(10-5-11-18)13-19-16-9-8-15(12-17(16)21(22)23)27(24,25)20-14-6-3-2-4-7-14/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3
InChIKeyCQTGCHFEBDOASG-UHFFFAOYSA-N
XLogP3.38
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.38
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-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
CID 133459908
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
4-[(4-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282022
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
4-[2-(4-methoxyphenyl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 3953859
3-nitro-N-phenyl-4-(3-propan-2-yloxypropylamino)benzenesulfonamide
CID 9110863
3-nitro-4-[(1-phenylcyclobutyl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 16962174
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
N-[(1-methoxycyclobutyl)methyl]-5-nitroquinolin-8-amine
CID 103989717
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4780898
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide (CID 133459971) is 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide is COC1(CNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CCC1.
What is the InChIKey of 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is CQTGCHFEBDOASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-26-18(10-5-11-18)13-19-16-9-8-15(12-17(16)21(22)23)27(24,25)20-14-6-3-2-4-7-14/h2-4,6-9,12,19-20H,5,10-11,13H2,1H3.
What are the key properties of 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide?
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 391.45 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 133459971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).