2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol

C19H30N4O5S — CID 75444502

IUPAC2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
SMILESCC(C)C(O)C1(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H30N4O5S/c1-14(2)18(24)19(6-7-19)13-20-16-5-4-15(12-17(16)23(25)26)29(27,28)22-10-8-21(3)9-11-22/h4-5,12,14,18,20,24H,6-11,13H2,1-3H3
InChIKeyVGILDLOATPKQNO-UHFFFAOYSA-N
MW426.54 g/mol
LogP1.74
Rot. Bonds8

About 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol

2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol (PubChem CID 75444502) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol.

Molecular Properties

Compound Name2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
PubChem CID75444502
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
SMILESCC(C)C(O)C1(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H30N4O5S/c1-14(2)18(24)19(6-7-19)13-20-16-5-4-15(12-17(16)23(25)26)29(27,28)22-10-8-21(3)9-11-22/h4-5,12,14,18,20,24H,6-11,13H2,1-3H3
InChIKeyVGILDLOATPKQNO-UHFFFAOYSA-N
XLogP1.74
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861
N-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 4825459
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
CID 133276004
1-cyclohexyl-N,N-dimethyl-N'-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]ethane-1,2-diamine
CID 60502646
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-N'-pyrazin-2-ylethane-1,2-diamine
CID 43063280

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol?
The IUPAC name of 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol (CID 75444502) is 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol.
What is the SMILES notation for 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol?
The canonical SMILES for 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol is CC(C)C(O)C1(CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol?
The InChIKey is VGILDLOATPKQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-14(2)18(24)19(6-7-19)13-20-16-5-4-15(12-17(16)23(25)26)29(27,28)22-10-8-21(3)9-11-22/h4-5,12,14,18,20,24H,6-11,13H2,1-3H3.
What are the key properties of 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol?
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol has a molecular weight of 426.54 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol is sourced from PubChem (CID 75444502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).