4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide

C19H23N3O5S — CID 133271804

IUPAC4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCN(CC1CCCCO1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S/c1-21(14-16-9-5-6-12-27-16)18-11-10-17(13-19(18)22(23)24)28(25,26)20-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,16,20H,5-6,9,12,14H2,1H3
InChIKeyGUZMMSODBZGTHT-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.40
Rot. Bonds7

About 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide

4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 133271804) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
PubChem CID133271804
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
SMILESCN(CC1CCCCO1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O5S/c1-21(14-16-9-5-6-12-27-16)18-11-10-17(13-19(18)22(23)24)28(25,26)20-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,16,20H,5-6,9,12,14H2,1H3
InChIKeyGUZMMSODBZGTHT-UHFFFAOYSA-N
XLogP3.40
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
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

4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 9183087
4-[methyl(pyridin-3-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9183438
4-[methyl(2-pyridin-2-ylethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 9282102
N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine
CID 133436864
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825290
2-N-methyl-2-N-(oxan-2-ylmethyl)benzene-1,2-diamine
CID 61431770
N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 133271735
4-methyl-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 7427449
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
3-amino-N,N-dimethyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenesulfonamide
CID 61431527
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide (CID 133271804) is 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide is CN(CC1CCCCO1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is GUZMMSODBZGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-21(14-16-9-5-6-12-27-16)18-11-10-17(13-19(18)22(23)24)28(25,26)20-15-7-3-2-4-8-15/h2-4,7-8,10-11,13,16,20H,5-6,9,12,14H2,1H3.
What are the key properties of 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide?
4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 133271804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).