N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide

C23H30N6O2S — CID 118724852

IUPACN-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide
SMILESO=S(=O)(CCCN1CCN(c2ncccn2)CC1)NCCNc1cccc2ccccc12
InChIInChI=1S/C23H30N6O2S/c30-32(31,27-13-12-24-22-9-3-7-20-6-1-2-8-21(20)22)19-5-14-28-15-17-29(18-16-28)23-25-10-4-11-26-23/h1-4,6-11,24,27H,5,12-19H2
InChIKeyDBIAIOXASYUMOI-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.17
Rot. Bonds10

About N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide

N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide (PubChem CID 118724852) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide
PubChem CID118724852
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC NameN-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide
SMILESO=S(=O)(CCCN1CCN(c2ncccn2)CC1)NCCNc1cccc2ccccc12
InChIInChI=1S/C23H30N6O2S/c30-32(31,27-13-12-24-22-9-3-7-20-6-1-2-8-21(20)22)19-5-14-28-15-17-29(18-16-28)23-25-10-4-11-26-23/h1-4,6-11,24,27H,5,12-19H2
InChIKeyDBIAIOXASYUMOI-UHFFFAOYSA-N
XLogP2.17
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-phenylpiperazin-1-yl)propane-1-sulfonamide
CID 118724842
3-morpholin-4-yl-N-[2-(naphthalen-1-ylamino)ethyl]propane-1-sulfonamide
CID 118724844
N-[2-(naphthalen-1-ylamino)ethyl]-3-[2-(naphthalen-1-ylamino)ethylamino]propane-1-sulfonamide
CID 118724860
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperidine-1-sulfonamide
CID 37302509
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinoxalin-2-amine
CID 36784384
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
3-morpholin-4-yl-N-quinolin-8-ylpropane-1-sulfonamide
CID 3830487
2-(4-methylphenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]ethenesulfonamide
CID 55906148
1-naphthalen-1-yl-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46545515

Frequently Asked Questions

What is the IUPAC name of N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide?
The IUPAC name of N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide (CID 118724852) is N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide.
What is the SMILES notation for N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide?
The canonical SMILES for N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide is O=S(=O)(CCCN1CCN(c2ncccn2)CC1)NCCNc1cccc2ccccc12.
What is the InChIKey of N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide?
The InChIKey is DBIAIOXASYUMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c30-32(31,27-13-12-24-22-9-3-7-20-6-1-2-8-21(20)22)19-5-14-28-15-17-29(18-16-28)23-25-10-4-11-26-23/h1-4,6-11,24,27H,5,12-19H2.
What are the key properties of N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide?
N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide has a molecular weight of 454.60 g/mol, XLogP of 2.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(naphthalen-1-ylamino)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propane-1-sulfonamide is sourced from PubChem (CID 118724852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).