4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide

C19H27ClN2O2S — CID 23634890

IUPAC4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide
SMILESO=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O2S/c20-15-11-9-14(10-12-15)18(23)22-17(8-2-1-5-13-25)19(24)21-16-6-3-4-7-16/h9-12,16-17,25H,1-8,13H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyJYRNZXYEKQYJDP-KRWDZBQOSA-N
MW382.96 g/mol
LogP3.99
Rot. Bonds9

About 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide

4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide (PubChem CID 23634890) has the molecular formula C19H27ClN2O2S and a molecular weight of 382.96 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide
PubChem CID23634890
Molecular FormulaC19H27ClN2O2S
Molecular Weight382.96 g/mol
Exact Mass382.15
IUPAC Name4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide
SMILESO=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H27ClN2O2S/c20-15-11-9-14(10-12-15)18(23)22-17(8-2-1-5-13-25)19(24)21-16-6-3-4-7-16/h9-12,16-17,25H,1-8,13H2,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyJYRNZXYEKQYJDP-KRWDZBQOSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.96
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide (CID 23634890) is 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide is O=C(N[C@@H](CCCCCS)C(=O)NC1CCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide?
The InChIKey is JYRNZXYEKQYJDP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27ClN2O2S/c20-15-11-9-14(10-12-15)18(23)22-17(8-2-1-5-13-25)19(24)21-16-6-3-4-7-16/h9-12,16-17,25H,1-8,13H2,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide?
4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide has a molecular weight of 382.96 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-(cyclopentylamino)-1-oxo-7-sulfanylheptan-2-yl]benzamide is sourced from PubChem (CID 23634890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).