1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

C18H24ClN5O3S — CID 10174907

IUPAC1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CN(N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN5O3S/c19-14-3-5-17(6-4-14)28(26,27)22-10-7-15(8-11-22)24(21)13-18(25)23-9-1-2-16(23)12-20/h3-6,15-16H,1-2,7-11,13,21H2
InChIKeyCLDIKXKQJVMSJO-UHFFFAOYSA-N
MW425.94 g/mol
LogP1.18
Rot. Bonds5

About 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 10174907) has the molecular formula C18H24ClN5O3S and a molecular weight of 425.94 g/mol. Its IUPAC name is 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID10174907
Molecular FormulaC18H24ClN5O3S
Molecular Weight425.94 g/mol
Exact Mass425.13
IUPAC Name1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#CC1CCCN1C(=O)CN(N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN5O3S/c19-14-3-5-17(6-4-14)28(26,27)22-10-7-15(8-11-22)24(21)13-18(25)23-9-1-2-16(23)12-20/h3-6,15-16H,1-2,7-11,13,21H2
InChIKeyCLDIKXKQJVMSJO-UHFFFAOYSA-N
XLogP1.18
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[2-[amino-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile;2,2,2-trifluoroacetic acid
CID 46883046
1-[2-[amino(propan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10149801
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10126986
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71566833
N-[4-[4-[3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propanoyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 68687161
1-(4-chlorophenyl)sulfonyl-N-cyclopentyl-N-ethylpiperidine-4-carboxamide
CID 134060795
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
1-(4-chlorophenyl)sulfonyl-N-methoxypiperidine-4-carboxamide
CID 27745097
azepan-1-yl-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]methanone
CID 1090468
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrrolidine-1-carboxamide
CID 1477706
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 27670607

Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 10174907) is 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is N#CC1CCCN1C(=O)CN(N)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is CLDIKXKQJVMSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O3S/c19-14-3-5-17(6-4-14)28(26,27)22-10-7-15(8-11-22)24(21)13-18(25)23-9-1-2-16(23)12-20/h3-6,15-16H,1-2,7-11,13,21H2.
What are the key properties of 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 425.94 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 10174907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).