CID 134797586

C21H29N3O5S — CID 134797586

IUPAC—
SMILESCc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(N4CCOC4=O)CC3)C2)cc1
InChIInChI=1S/C21H29N3O5S/c1-16-4-6-19(7-5-16)30(27,28)23-10-2-3-17(15-23)20(25)22-11-8-18(9-12-22)24-13-14-29-21(24)26/h4-7,17-18H,2-3,8-15H2,1H3
InChIKeyVALVVLXADCEYMU-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.05
Rot. Bonds4

About CID 134797586

CID 134797586 (PubChem CID 134797586) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol.

Molecular Properties

Compound NameCID 134797586
PubChem CID134797586
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(N4CCOC4=O)CC3)C2)cc1
InChIInChI=1S/C21H29N3O5S/c1-16-4-6-19(7-5-16)30(27,28)23-10-2-3-17(15-23)20(25)22-11-8-18(9-12-22)24-13-14-29-21(24)26/h4-7,17-18H,2-3,8-15H2,1H3
InChIKeyVALVVLXADCEYMU-UHFFFAOYSA-N
XLogP2.05
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-({1-[(4-Methylphenyl)sulfonyl]piperidin-3-yl}carbonyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 3237382
Ethyl 4-({1-[(4-methylphenyl)sulfonyl]-3-piperidinyl}carbonyl)-1-piperazinecarboxylate
CID 2955887
4-{[1-(Mesitylsulfonyl)-3-piperidinyl]carbonyl}morpholine
CID 2986162
(2,6-Dimethylmorpholin-4-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 6458429
{1-[(4-Methylphenyl)sulfonyl]-4-piperidinyl}(morpholino)methanone
CID 1326006
Ethyl 4-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)-1-piperazinecarboxylate
CID 2920207
[1-(4-Methylphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 2932557
1-(benzenesulfonyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 2972029
tert-butyl (2S)-2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 16248402
4-[1-(4-Ethylbenzenesulfonyl)-4-fluoropyrrolidine-2-carbonyl]morpholine
CID 110876038
CID 134796680
CID 134796680
CID 134799173
CID 134799173

Frequently Asked Questions

What is the IUPAC name of CID 134797586?
The IUPAC name of CID 134797586 (CID 134797586) is not available.
What is the SMILES notation for CID 134797586?
The canonical SMILES for CID 134797586 is Cc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(N4CCOC4=O)CC3)C2)cc1.
What is the InChIKey of CID 134797586?
The InChIKey is VALVVLXADCEYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-16-4-6-19(7-5-16)30(27,28)23-10-2-3-17(15-23)20(25)22-11-8-18(9-12-22)24-13-14-29-21(24)26/h4-7,17-18H,2-3,8-15H2,1H3.
What are the key properties of CID 134797586?
CID 134797586 has a molecular weight of 435.55 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797586 is sourced from PubChem (CID 134797586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).