4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

C20H32N6O5S — CID 66728470

IUPAC4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Nc2cc(N3CCN(S(C)(=O)=O)CC3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H32N6O5S/c1-14(2)22-20(27)15-4-6-16(7-5-15)23-17-12-19(21-13-18(17)26(28)29)24-8-10-25(11-9-24)32(3,30)31/h12-16H,4-11H2,1-3H3,(H,21,23)(H,22,27)
InChIKeySKULUZHHQPTEEC-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.57
Rot. Bonds7

About 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide

4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 66728470) has the molecular formula C20H32N6O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID66728470
Molecular FormulaC20H32N6O5S
Molecular Weight468.58 g/mol
Exact Mass468.22
IUPAC Name4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)C1CCC(Nc2cc(N3CCN(S(C)(=O)=O)CC3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H32N6O5S/c1-14(2)22-20(27)15-4-6-16(7-5-15)23-17-12-19(21-13-18(17)26(28)29)24-8-10-25(11-9-24)32(3,30)31/h12-16H,4-11H2,1-3H3,(H,21,23)(H,22,27)
InChIKeySKULUZHHQPTEEC-UHFFFAOYSA-N
XLogP1.57
TPSA137.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 51.57
H-Bond Donors ≤ 52
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

4-[[2-[(2-hydroxy-2-methylpropyl)amino]-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728733
4-[[2-(3-morpholin-4-ylpropoxy)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 86692820
4-[[5-amino-2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 66728446
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133339717
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
3-[5-(hydroxymethyl)-2-nitroanilino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133437830
1-ethylsulfonyl-4-(4-methyl-5-nitro-2-pyridinyl)piperazine
CID 133343061
4-[[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133336279
tert-butyl 4-[4-[[5-nitro-2-(2-piperidin-1-ylethoxy)-4-pyridinyl]amino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 66728670
(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
CID 94825818
tert-butyl N-[(1S)-3-[[5-nitro-2-(triazol-2-yl)-4-pyridinyl]amino]cyclohexyl]carbamate
CID 172601792

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 66728470) is 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)C1CCC(Nc2cc(N3CCN(S(C)(=O)=O)CC3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is SKULUZHHQPTEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O5S/c1-14(2)22-20(27)15-4-6-16(7-5-15)23-17-12-19(21-13-18(17)26(28)29)24-8-10-25(11-9-24)32(3,30)31/h12-16H,4-11H2,1-3H3,(H,21,23)(H,22,27).
What are the key properties of 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide?
4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-nitro-4-pyridinyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 66728470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).