N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

C23H30N4O6S — CID 41260522

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H30N4O6S/c1-16(2)23(17-4-7-21-22(14-17)33-13-12-32-21)24-19-6-5-18(15-20(19)27(28)29)34(30,31)26-10-8-25(3)9-11-26/h4-7,14-16,23-24H,8-13H2,1-3H3/t23-/m1/s1
InChIKeyXYQAASMBCYOOQH-HSZRJFAPSA-N
MW490.58 g/mol
LogP3.11
Rot. Bonds7

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (PubChem CID 41260522) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
PubChem CID41260522
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
SMILESCC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H30N4O6S/c1-16(2)23(17-4-7-21-22(14-17)33-13-12-32-21)24-19-6-5-18(15-20(19)27(28)29)34(30,31)26-10-8-25(3)9-11-26/h4-7,14-16,23-24H,8-13H2,1-3H3/t23-/m1/s1
InChIKeyXYQAASMBCYOOQH-HSZRJFAPSA-N
XLogP3.11
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
N-[1-(2,4-difluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909458
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
4-(4-methylpiperazin-1-yl)sulfonyl-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 133336501
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
CID 75444502
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
N-[(1R)-1-(4-methylphenyl)propyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9109227
2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile
CID 8009476
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline (CID 41260522) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is CC(C)[C@@H](Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1[N+](=O)[O-])c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
The InChIKey is XYQAASMBCYOOQH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-16(2)23(17-4-7-21-22(14-17)33-13-12-32-21)24-19-6-5-18(15-20(19)27(28)29)34(30,31)26-10-8-25(3)9-11-26/h4-7,14-16,23-24H,8-13H2,1-3H3/t23-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline has a molecular weight of 490.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline is sourced from PubChem (CID 41260522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).