N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

C22H25N5O6S — CID 24541735

IUPACN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCOc1cccc(C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2nccn2C)c1
InChIInChI=1S/C22H25N5O6S/c1-25-9-8-23-22(25)21(16-4-3-5-17(14-16)32-2)24-19-7-6-18(15-20(19)27(28)29)34(30,31)26-10-12-33-13-11-26/h3-9,14-15,21,24H,10-13H2,1-2H3
InChIKeyFCKIFCOKCVHVBF-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.56
Rot. Bonds8

About N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 24541735) has the molecular formula C22H25N5O6S and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID24541735
Molecular FormulaC22H25N5O6S
Molecular Weight487.54 g/mol
Exact Mass487.15
IUPAC NameN-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCOc1cccc(C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2nccn2C)c1
InChIInChI=1S/C22H25N5O6S/c1-25-9-8-23-22(25)21(16-4-3-5-17(14-16)32-2)24-19-7-6-18(15-20(19)27(28)29)34(30,31)26-10-12-33-13-11-26/h3-9,14-15,21,24H,10-13H2,1-2H3
InChIKeyFCKIFCOKCVHVBF-UHFFFAOYSA-N
XLogP2.56
TPSA128.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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,N-diethyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541736
N-tert-butyl-4-[[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 24541758
N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitroquinolin-8-amine
CID 31539784
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-2-amine
CID 133467708
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
[4-[[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 134032227
1-(4-fluorophenyl)sulfonyl-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 25358350
N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24541727
[4-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 24541699
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(3R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-methylmorpholine-4-carboxamide
CID 95124296

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 24541735) is N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is COc1cccc(C(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c2nccn2C)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is FCKIFCOKCVHVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6S/c1-25-9-8-23-22(25)21(16-4-3-5-17(14-16)32-2)24-19-7-6-18(15-20(19)27(28)29)34(30,31)26-10-12-33-13-11-26/h3-9,14-15,21,24H,10-13H2,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 487.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 24541735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).