N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide

C27H29N5O3S — CID 14960366

IUPACN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N5O3S/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-36(34,35)23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3
InChIKeyGVPZXRPVKOVWNW-UHFFFAOYSA-N
MW503.63 g/mol
LogP3.21
Rot. Bonds8

About N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide

N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide (PubChem CID 14960366) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide
PubChem CID14960366
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N5O3S/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-36(34,35)23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3
InChIKeyGVPZXRPVKOVWNW-UHFFFAOYSA-N
XLogP3.21
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide?
The IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide (CID 14960366) is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide?
The canonical SMILES for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NS(=O)(=O)c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide?
The InChIKey is GVPZXRPVKOVWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-21-24(13-8-14-29-21)26(20-28)31-15-17-32(18-16-31)27(33)19-25(22-9-4-2-5-10-22)30-36(34,35)23-11-6-3-7-12-23/h2-14,25-26,30H,15-19H2,1H3.
What are the key properties of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide?
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide has a molecular weight of 503.63 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]benzenesulfonamide is sourced from PubChem (CID 14960366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).