N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C20H30N4O5S — CID 46801273

IUPACN-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H30N4O5S/c1-16(20(25)21-15-17-7-3-2-4-8-17)22-11-13-23(14-12-22)30(28,29)19-10-6-5-9-18(19)24(26)27/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,21,25)
InChIKeyZISIOOSNZSFPAK-UHFFFAOYSA-N
MW438.55 g/mol
LogP1.99
Rot. Bonds7

About N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 46801273) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID46801273
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC NameN-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H30N4O5S/c1-16(20(25)21-15-17-7-3-2-4-8-17)22-11-13-23(14-12-22)30(28,29)19-10-6-5-9-18(19)24(26)27/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,21,25)
InChIKeyZISIOOSNZSFPAK-UHFFFAOYSA-N
XLogP1.99
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 51.99
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

(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
N-(2,3-dichlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55351358
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
N-(cyclohexylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4030737
N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide
CID 47080498
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 46801273) is N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is ZISIOOSNZSFPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-16(20(25)21-15-17-7-3-2-4-8-17)22-11-13-23(14-12-22)30(28,29)19-10-6-5-9-18(19)24(26)27/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,21,25).
What are the key properties of N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 438.55 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 46801273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).