N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine

C20H27N5O4S — CID 95765715

IUPACN'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NCCCNc3ccncc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H27N5O4S/c1-16-4-2-13-24(15-16)30(28,29)18-5-6-19(20(14-18)25(26)27)23-10-3-9-22-17-7-11-21-12-8-17/h5-8,11-12,14,16,23H,2-4,9-10,13,15H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyIHMFHXHUEYOFLM-INIZCTEOSA-N
MW433.53 g/mol
LogP3.32
Rot. Bonds9

About N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine

N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine (PubChem CID 95765715) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
PubChem CID95765715
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC NameN'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NCCCNc3ccncc3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H27N5O4S/c1-16-4-2-13-24(15-16)30(28,29)18-5-6-19(20(14-18)25(26)27)23-10-3-9-22-17-7-11-21-12-8-17/h5-8,11-12,14,16,23H,2-4,9-10,13,15H2,1H3,(H,21,22)/t16-/m0/s1
InChIKeyIHMFHXHUEYOFLM-INIZCTEOSA-N
XLogP3.32
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]ethyl]phenol
CID 51965559
(2S)-1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]propan-2-ol
CID 98750820
1-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]propan-2-ol
CID 42999262
3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidine
CID 3325668
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
1-(3-fluoro-4-nitrophenyl)sulfonyl-3-methylpiperidine
CID 82840446
3-[4-(3-methylpiperidin-1-yl)sulfonyl-2-nitroanilino]piperidin-2-one
CID 51128464
1-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperidine
CID 2842403
4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-N-[(1S)-1-thiophen-2-ylethyl]aniline
CID 9109339
(2R)-3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanamide
CID 98793608
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
4-(4-methylpiperazin-1-yl)sulfonyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-nitroaniline
CID 40939963

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine?
The IUPAC name of N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine (CID 95765715) is N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine.
What is the SMILES notation for N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine?
The canonical SMILES for N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine is C[C@H]1CCCN(S(=O)(=O)c2ccc(NCCCNc3ccncc3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine?
The InChIKey is IHMFHXHUEYOFLM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-16-4-2-13-24(15-16)30(28,29)18-5-6-19(20(14-18)25(26)27)23-10-3-9-22-17-7-11-21-12-8-17/h5-8,11-12,14,16,23H,2-4,9-10,13,15H2,1H3,(H,21,22)/t16-/m0/s1.
What are the key properties of N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine?
N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine has a molecular weight of 433.53 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N-pyridin-4-ylpropane-1,3-diamine is sourced from PubChem (CID 95765715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).