N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide

C30H34N4O5S — CID 67098027

IUPACN-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESN#CCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C30H34N4O5S/c31-15-18-40(37,38)34-30(36)27-13-12-24(19-29(27)39-26-6-2-1-3-7-26)23-10-8-22(9-11-23)14-17-33-21-28(35)25-5-4-16-32-20-25/h4-5,8-13,16,19-20,26,28,33,35H,1-3,6-7,14,17-18,21H2,(H,34,36)/t28-/m1/s1
InChIKeyMWDSYUIQEFAXMD-MUUNZHRXSA-N
MW562.69 g/mol
LogP3.91
Rot. Bonds12

About N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide

N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (PubChem CID 67098027) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
PubChem CID67098027
Molecular FormulaC30H34N4O5S
Molecular Weight562.69 g/mol
Exact Mass562.22
IUPAC NameN-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
SMILESN#CCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@@H](O)c3cccnc3)cc2)cc1OC1CCCCC1
InChIInChI=1S/C30H34N4O5S/c31-15-18-40(37,38)34-30(36)27-13-12-24(19-29(27)39-26-6-2-1-3-7-26)23-10-8-22(9-11-23)14-17-33-21-28(35)25-5-4-16-32-20-25/h4-5,8-13,16,19-20,26,28,33,35H,1-3,6-7,14,17-18,21H2,(H,34,36)/t28-/m1/s1
InChIKeyMWDSYUIQEFAXMD-MUUNZHRXSA-N
XLogP3.91
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The IUPAC name of N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide (CID 67098027) is N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The canonical SMILES for N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is N#CCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@@H](O)c3cccnc3)cc2)cc1OC1CCCCC1.
What is the InChIKey of N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
The InChIKey is MWDSYUIQEFAXMD-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34N4O5S/c31-15-18-40(37,38)34-30(36)27-13-12-24(19-29(27)39-26-6-2-1-3-7-26)23-10-8-22(9-11-23)14-17-33-21-28(35)25-5-4-16-32-20-25/h4-5,8-13,16,19-20,26,28,33,35H,1-3,6-7,14,17-18,21H2,(H,34,36)/t28-/m1/s1.
What are the key properties of N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide?
N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide has a molecular weight of 562.69 g/mol, XLogP of 3.91, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide is sourced from PubChem (CID 67098027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).