2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide

C12H14ClNO2S — CID 107035729

IUPAC2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide
SMILESC=CCN(CCO)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H14ClNO2S/c1-2-5-14(6-7-15)12(16)10-8-9(17)3-4-11(10)13/h2-4,8,15,17H,1,5-7H2
InChIKeyMUCXZTVREGQDNP-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.25
Rot. Bonds5

About 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide

2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide (PubChem CID 107035729) has the molecular formula C12H14ClNO2S and a molecular weight of 271.77 g/mol. Its IUPAC name is 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide
PubChem CID107035729
Molecular FormulaC12H14ClNO2S
Molecular Weight271.77 g/mol
Exact Mass271.04
IUPAC Name2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide
SMILESC=CCN(CCO)C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C12H14ClNO2S/c1-2-5-14(6-7-15)12(16)10-8-9(17)3-4-11(10)13/h2-4,8,15,17H,1,5-7H2
InChIKeyMUCXZTVREGQDNP-UHFFFAOYSA-N
XLogP2.25
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(2-hydroxyethyl)-N-prop-2-enylpyridine-4-carboxamide
CID 114918916
5-amino-2,3-dichloro-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 107185946
2-bromo-4-chloro-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 103860931
2,4-dihydroxy-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 113368377
4-fluoro-N-(2-hydroxyethyl)-2-methyl-N-prop-2-enylbenzamide
CID 115776016
5-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzamide
CID 115776034
2,3,4,5-tetrafluoro-N-(2-hydroxyethyl)-N-prop-2-enylbenzamide
CID 115775854
5-amino-2-chloro-N-(2-hydroxyethyl)-N-prop-2-enylpyridine-4-carboxamide
CID 114089582
2-chloro-N,N-bis(cyclopropylmethyl)-5-sulfanylbenzamide
CID 107030501
N,2-dimethyl-N-prop-2-enyl-5-sulfanylbenzamide
CID 107033475
N-(2-hydroxyethyl)-3,5-dimethyl-N-prop-2-enylbenzamide
CID 113340642
N-(2-hydroxyethyl)-4-iodo-N-prop-2-enylbenzamide
CID 115776140

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide?
The IUPAC name of 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide (CID 107035729) is 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide?
The canonical SMILES for 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide is C=CCN(CCO)C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide?
The InChIKey is MUCXZTVREGQDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2S/c1-2-5-14(6-7-15)12(16)10-8-9(17)3-4-11(10)13/h2-4,8,15,17H,1,5-7H2.
What are the key properties of 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide?
2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide has a molecular weight of 271.77 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-hydroxyethyl)-N-prop-2-enyl-5-sulfanylbenzamide is sourced from PubChem (CID 107035729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).