CID 145463648

C25H25ClN2O3S — CID 145463648

IUPAC—
SMILES[O+]#[S-](NC(CO)Cc1c[nH]c2ccccc12)C1=CC(c2ccc(Cl)cc2)CC2=C1OCC2
InChIInChI=1S/C25H25ClN2O3S/c26-20-7-5-16(6-8-20)18-11-17-9-10-31-25(17)24(13-18)32(30)28-21(15-29)12-19-14-27-23-4-2-1-3-22(19)23/h1-8,13-14,18,21,27-29H,9-12,15H2
InChIKeyFKCRXMBEPKXKIN-UHFFFAOYSA-N
MW469.01 g/mol
LogP4.94
Rot. Bonds5

About CID 145463648

CID 145463648 (PubChem CID 145463648) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol.

Molecular Properties

Compound NameCID 145463648
PubChem CID145463648
Molecular FormulaC25H25ClN2O3S
Molecular Weight469.01 g/mol
Exact Mass468.13
IUPAC Name—
SMILES[O+]#[S-](NC(CO)Cc1c[nH]c2ccccc12)C1=CC(c2ccc(Cl)cc2)CC2=C1OCC2
InChIInChI=1S/C25H25ClN2O3S/c26-20-7-5-16(6-8-20)18-11-17-9-10-31-25(17)24(13-18)32(30)28-21(15-29)12-19-14-27-23-4-2-1-3-22(19)23/h1-8,13-14,18,21,27-29H,9-12,15H2
InChIKeyFKCRXMBEPKXKIN-UHFFFAOYSA-N
XLogP4.94
TPSA77.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
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(2R)-2-[[6-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]amino]-3-(1H-indol-3-yl)propan-1-ol
CID 67541726
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 25017846
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
2-[(7-chloroquinolin-4-yl)amino]-3-(1H-indol-3-yl)propan-1-ol
CID 146126635
(E)-3-(3,5-dichlorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]prop-2-enamide
CID 155946346
5-(1-benzofuran-2-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 24962031
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786728
(2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol
CID 163550998
5-fluoro-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]pyridine-3-sulfonamide
CID 97325949
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 166232780
5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 25017844

Frequently Asked Questions

What is the IUPAC name of CID 145463648?
The IUPAC name of CID 145463648 (CID 145463648) is not available.
What is the SMILES notation for CID 145463648?
The canonical SMILES for CID 145463648 is [O+]#[S-](NC(CO)Cc1c[nH]c2ccccc12)C1=CC(c2ccc(Cl)cc2)CC2=C1OCC2.
What is the InChIKey of CID 145463648?
The InChIKey is FKCRXMBEPKXKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c26-20-7-5-16(6-8-20)18-11-17-9-10-31-25(17)24(13-18)32(30)28-21(15-29)12-19-14-27-23-4-2-1-3-22(19)23/h1-8,13-14,18,21,27-29H,9-12,15H2.
What are the key properties of CID 145463648?
CID 145463648 has a molecular weight of 469.01 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145463648 is sourced from PubChem (CID 145463648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).