2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide

C15H22ClNOS — CID 107026400

IUPAC2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide
SMILESCCCCCN(C(=O)c1cc(S)ccc1Cl)C(C)C
InChIInChI=1S/C15H22ClNOS/c1-4-5-6-9-17(11(2)3)15(18)13-10-12(19)7-8-14(13)16/h7-8,10-11,19H,4-6,9H2,1-3H3
InChIKeyZTRZJXSWHARBDK-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.67
Rot. Bonds6

About 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide

2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide (PubChem CID 107026400) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide
PubChem CID107026400
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC Name2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide
SMILESCCCCCN(C(=O)c1cc(S)ccc1Cl)C(C)C
InChIInChI=1S/C15H22ClNOS/c1-4-5-6-9-17(11(2)3)15(18)13-10-12(19)7-8-14(13)16/h7-8,10-11,19H,4-6,9H2,1-3H3
InChIKeyZTRZJXSWHARBDK-UHFFFAOYSA-N
XLogP4.67
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide
CID 107026404
2-chloro-5-hydroxy-N-pentyl-N-propan-2-ylbenzamide
CID 106501622
2-amino-3-chloro-N-pentyl-N-propan-2-ylbenzamide
CID 115540290
3-chloro-4-hydroxy-N-pentyl-N-propan-2-ylbenzamide
CID 55001893
N-(2-bromoethyl)-2-chloro-5-hydroxy-N-propan-2-ylbenzamide
CID 106503099
2-bromo-5-methyl-N-pentyl-N-propan-2-ylbenzamide
CID 81109662
3-bromo-5-chloro-N-pentyl-N-propan-2-ylbenzamide
CID 114019948
2-chloro-N-(2-methoxyethyl)-N-pentan-3-yl-5-sulfanylbenzamide
CID 107026543
5,6-dichloro-N-pentyl-N-propan-2-ylpyridine-3-carboxamide
CID 60746429
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
2-bromo-3-methyl-N-pentyl-N-propan-2-ylbenzamide
CID 107982464
4-chloro-3-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65370538

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide (CID 107026400) is 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide is CCCCCN(C(=O)c1cc(S)ccc1Cl)C(C)C.
What is the InChIKey of 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide?
The InChIKey is ZTRZJXSWHARBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-4-5-6-9-17(11(2)3)15(18)13-10-12(19)7-8-14(13)16/h7-8,10-11,19H,4-6,9H2,1-3H3.
What are the key properties of 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide?
2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide has a molecular weight of 299.87 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-pentyl-N-propan-2-yl-5-sulfanylbenzamide is sourced from PubChem (CID 107026400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).