1-(pentylcarbamoyl)-2-(sulfinoamino)benzene

C12H18N2O3S — CID 70015794

IUPAC1-(pentylcarbamoyl)-2-(sulfinoamino)benzene
SMILESCCCCCNC(=O)c1ccccc1NS(=O)O
InChIInChI=1S/C12H18N2O3S/c1-2-3-6-9-13-12(15)10-7-4-5-8-11(10)14-18(16)17/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,13,15)(H,16,17)
InChIKeyHOSHUVGGWNQMKF-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.16
Rot. Bonds7

About 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene

1-(pentylcarbamoyl)-2-(sulfinoamino)benzene (PubChem CID 70015794) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene.

Molecular Properties

Compound Name1-(pentylcarbamoyl)-2-(sulfinoamino)benzene
PubChem CID70015794
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-(pentylcarbamoyl)-2-(sulfinoamino)benzene
SMILESCCCCCNC(=O)c1ccccc1NS(=O)O
InChIInChI=1S/C12H18N2O3S/c1-2-3-6-9-13-12(15)10-7-4-5-8-11(10)14-18(16)17/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,13,15)(H,16,17)
InChIKeyHOSHUVGGWNQMKF-UHFFFAOYSA-N
XLogP2.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(pentylcarbamoyl)benzoate
CID 7429981
N-hexyl-2-methylbenzamide
CID 3017102
2-chloro-N-undecylbenzamide
CID 3373978
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-methoxy-N-tridecylbenzamide
CID 139819873
2-amino-N-dodecylbenzamide
CID 54099396
N,N'-bis[2-(butylcarbamoyl)phenyl]hexanediamide
CID 17149668
2,3-difluoro-N-pentylbenzamide
CID 62649821
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
N-dodecylnaphthalene-1-carboxamide
CID 4278758
2-N-benzyl-1-N-pentylbenzene-1,2-dicarboxamide
CID 164886020

Frequently Asked Questions

What is the IUPAC name of 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene?
The IUPAC name of 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene (CID 70015794) is 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene.
What is the SMILES notation for 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene?
The canonical SMILES for 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene is CCCCCNC(=O)c1ccccc1NS(=O)O.
What is the InChIKey of 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene?
The InChIKey is HOSHUVGGWNQMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-3-6-9-13-12(15)10-7-4-5-8-11(10)14-18(16)17/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene?
1-(pentylcarbamoyl)-2-(sulfinoamino)benzene has a molecular weight of 270.35 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentylcarbamoyl)-2-(sulfinoamino)benzene is sourced from PubChem (CID 70015794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).