2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide

C36H42N6O5S — CID 57064607

IUPAC2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide
SMILESO=C(CNS(=O)(=O)c1ccc2ccccc2c1)NCCCc1c(C(=O)C2CCN(c3ccncc3)CC2)ccn1C(=O)N1CCCCC1
InChIInChI=1S/C36H42N6O5S/c43-34(26-39-48(46,47)31-11-10-27-7-2-3-8-29(27)25-31)38-17-6-9-33-32(16-24-42(33)36(45)41-20-4-1-5-21-41)35(44)28-14-22-40(23-15-28)30-12-18-37-19-13-30/h2-3,7-8,10-13,16,18-19,24-25,28,39H,1,4-6,9,14-15,17,20-23,26H2,(H,38,43)
InChIKeyBCHJXAKDLYTNNO-UHFFFAOYSA-N
MW670.84 g/mol
LogP4.62
Rot. Bonds11

About 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide

2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide (PubChem CID 57064607) has the molecular formula C36H42N6O5S and a molecular weight of 670.84 g/mol. Its IUPAC name is 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide.

Molecular Properties

Compound Name2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide
PubChem CID57064607
Molecular FormulaC36H42N6O5S
Molecular Weight670.84 g/mol
Exact Mass670.29
IUPAC Name2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide
SMILESO=C(CNS(=O)(=O)c1ccc2ccccc2c1)NCCCc1c(C(=O)C2CCN(c3ccncc3)CC2)ccn1C(=O)N1CCCCC1
InChIInChI=1S/C36H42N6O5S/c43-34(26-39-48(46,47)31-11-10-27-7-2-3-8-29(27)25-31)38-17-6-9-33-32(16-24-42(33)36(45)41-20-4-1-5-21-41)35(44)28-14-22-40(23-15-28)30-12-18-37-19-13-30/h2-3,7-8,10-13,16,18-19,24-25,28,39H,1,4-6,9,14-15,17,20-23,26H2,(H,38,43)
InChIKeyBCHJXAKDLYTNNO-UHFFFAOYSA-N
XLogP4.62
TPSA133.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]propanoate
CID 22721782
4-(naphthalen-2-ylsulfonylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 39948497
N-[2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]ethyl]-N-pyridin-4-ylpiperidine-4-carboxamide
CID 70080466
2-(naphthalen-2-ylsulfonylamino)-N-[2-[2-(1-pyrimidin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]ethyl]acetamide
CID 57306602
3-(naphthalen-2-ylsulfonylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 17459741
N-[2-[[2-(naphthalen-2-ylsulfonylamino)acetyl]amino]ethyl]piperidine-4-carboxamide
CID 22721769
2-[4-(naphthalen-2-ylsulfonylamino)phenyl]-N-(3-piperidin-1-ylpropyl)acetamide
CID 17491785
[2-(hydroxymethyl)-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 22721908
ethyl 3-[2-(naphthalen-2-ylsulfonylamino)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propanoate
CID 56987930
3-(naphthalen-2-ylsulfonylamino)-N-piperidin-1-ylpropanamide
CID 9271723
N-[3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]naphthalene-2-sulfonamide
CID 56550806
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 7906475

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide?
The IUPAC name of 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide (CID 57064607) is 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide.
What is the SMILES notation for 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide?
The canonical SMILES for 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide is O=C(CNS(=O)(=O)c1ccc2ccccc2c1)NCCCc1c(C(=O)C2CCN(c3ccncc3)CC2)ccn1C(=O)N1CCCCC1.
What is the InChIKey of 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide?
The InChIKey is BCHJXAKDLYTNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O5S/c43-34(26-39-48(46,47)31-11-10-27-7-2-3-8-29(27)25-31)38-17-6-9-33-32(16-24-42(33)36(45)41-20-4-1-5-21-41)35(44)28-14-22-40(23-15-28)30-12-18-37-19-13-30/h2-3,7-8,10-13,16,18-19,24-25,28,39H,1,4-6,9,14-15,17,20-23,26H2,(H,38,43).
What are the key properties of 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide?
2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide has a molecular weight of 670.84 g/mol, XLogP of 4.62, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylsulfonylamino)-N-[3-[1-(piperidine-1-carbonyl)-3-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrol-2-yl]propyl]acetamide is sourced from PubChem (CID 57064607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).