N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide

C18H24N6O4S — CID 129409162

IUPACN-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H]1CCCN(c2ccnc(Nc3ccccc3[N+](=O)[O-])n2)C1
InChIInChI=1S/C18H24N6O4S/c1-2-12-29(27,28)22-14-6-5-11-23(13-14)17-9-10-19-18(21-17)20-15-7-3-4-8-16(15)24(25)26/h3-4,7-10,14,22H,2,5-6,11-13H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyHGMACWBCKCPGPF-AWEZNQCLSA-N
MW420.50 g/mol
LogP2.43
Rot. Bonds8

About N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide

N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide (PubChem CID 129409162) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide
PubChem CID129409162
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC NameN-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@H]1CCCN(c2ccnc(Nc3ccccc3[N+](=O)[O-])n2)C1
InChIInChI=1S/C18H24N6O4S/c1-2-12-29(27,28)22-14-6-5-11-23(13-14)17-9-10-19-18(21-17)20-15-7-3-4-8-16(15)24(25)26/h3-4,7-10,14,22H,2,5-6,11-13H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyHGMACWBCKCPGPF-AWEZNQCLSA-N
XLogP2.43
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.43
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

N-(2-ethylphenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112901009
N-(2-methylphenyl)-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112900997
N-[1-[2-[(2-aminophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide;methane;N-[2-[[4-[3-(propylsulfonylamino)piperidin-1-yl]pyrimidin-2-yl]methyl]phenyl]prop-2-enamide
CID 158427167
tert-butyl N-[1-[2-[(2-nitrophenyl)methyl]pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 158222237
N-(2-nitrophenyl)-1-propylsulfonylpiperidin-4-amine
CID 60503125
4-(azepan-1-yl)-N-(2-ethoxyphenyl)pyrimidin-2-amine
CID 112901569
1-[2-(2-ethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193987
N-[1-(2-nitrophenyl)piperidin-4-yl]ethanesulfonamide
CID 78862241
1-(3-nitro-2-pyridinyl)-N-phenylpiperidin-3-amine
CID 133363140
N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]propane-1-sulfonamide
CID 133436623
ethyl 2-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]benzoate
CID 112883979
4-N-[4-[(3R)-3-(methylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine;dihydrochloride
CID 121292763

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide (CID 129409162) is N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@H]1CCCN(c2ccnc(Nc3ccccc3[N+](=O)[O-])n2)C1.
What is the InChIKey of N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide?
The InChIKey is HGMACWBCKCPGPF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-2-12-29(27,28)22-14-6-5-11-23(13-14)17-9-10-19-18(21-17)20-15-7-3-4-8-16(15)24(25)26/h3-4,7-10,14,22H,2,5-6,11-13H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide?
N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide has a molecular weight of 420.50 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-(2-nitroanilino)pyrimidin-4-yl]piperidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 129409162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).