2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide

C14H14ClNOS — CID 107033410

IUPAC2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H14ClNOS/c1-2-7-16(9-10-3-4-10)14(17)12-8-11(18)5-6-13(12)15/h1,5-6,8,10,18H,3-4,7,9H2
InChIKeyGRGUAVJLHWEXPJ-UHFFFAOYSA-N
MW279.79 g/mol
LogP3.11
Rot. Bonds4

About 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide

2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide (PubChem CID 107033410) has the molecular formula C14H14ClNOS and a molecular weight of 279.79 g/mol. Its IUPAC name is 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
PubChem CID107033410
Molecular FormulaC14H14ClNOS
Molecular Weight279.79 g/mol
Exact Mass279.05
IUPAC Name2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide
SMILESC#CCN(CC1CC1)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C14H14ClNOS/c1-2-7-16(9-10-3-4-10)14(17)12-8-11(18)5-6-13(12)15/h1,5-6,8,10,18H,3-4,7,9H2
InChIKeyGRGUAVJLHWEXPJ-UHFFFAOYSA-N
XLogP3.11
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,N-bis(cyclopropylmethyl)-5-sulfanylbenzamide
CID 107030501
4-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-2-sulfanylbenzamide
CID 107033416
4-chloro-N-(cyclopropylmethyl)-N-prop-2-ynylbenzamide
CID 115532633
N-(cyclopropylmethyl)-2,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532676
N-(cyclopropylmethyl)-3,5-dimethyl-N-prop-2-ynylbenzamide
CID 115532487
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
N-(cyclopropylmethyl)-6-methyl-N-prop-2-ynylpyridine-2-carboxamide
CID 115532611
3,4-dichloro-N-(cyclopropylmethyl)-5-nitro-N-prop-2-ynylbenzamide
CID 115532732
N-(cyclopropylmethyl)-2-hydroxy-4-methoxy-N-prop-2-ynylbenzamide
CID 115532759
N-(cyclopropylmethyl)-N-prop-2-ynylthiophene-3-carboxamide
CID 115532695
2-bromo-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-(trifluoromethyl)benzamide
CID 115532545
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-sulfanylbenzamide
CID 107027247

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide (CID 107033410) is 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide is C#CCN(CC1CC1)C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide?
The InChIKey is GRGUAVJLHWEXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNOS/c1-2-7-16(9-10-3-4-10)14(17)12-8-11(18)5-6-13(12)15/h1,5-6,8,10,18H,3-4,7,9H2.
What are the key properties of 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide?
2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide has a molecular weight of 279.79 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclopropylmethyl)-N-prop-2-ynyl-5-sulfanylbenzamide is sourced from PubChem (CID 107033410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).