1-[3-(benzenesulfonyl)propyl]-1-chlorourea

C10H13ClN2O3S — CID 141088968

IUPAC1-[3-(benzenesulfonyl)propyl]-1-chlorourea
SMILESNC(=O)N(Cl)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13ClN2O3S/c11-13(10(12)14)7-4-8-17(15,16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,14)
InChIKeyVRKHCAYRRVQTOO-UHFFFAOYSA-N
MW276.75 g/mol
LogP1.38
Rot. Bonds5

About 1-[3-(benzenesulfonyl)propyl]-1-chlorourea

1-[3-(benzenesulfonyl)propyl]-1-chlorourea (PubChem CID 141088968) has the molecular formula C10H13ClN2O3S and a molecular weight of 276.75 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-1-chlorourea.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-1-chlorourea
PubChem CID141088968
Molecular FormulaC10H13ClN2O3S
Molecular Weight276.75 g/mol
Exact Mass276.03
IUPAC Name1-[3-(benzenesulfonyl)propyl]-1-chlorourea
SMILESNC(=O)N(Cl)CCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13ClN2O3S/c11-13(10(12)14)7-4-8-17(15,16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,14)
InChIKeyVRKHCAYRRVQTOO-UHFFFAOYSA-N
XLogP1.38
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[6-(benzenesulfonyl)hexyl]-N-carbamoylacetamide
CID 141152994
2-[3-(benzenesulfonyl)propyl]guanidine
CID 51131551
N-[3-(benzenesulfonyl)propyl]-N-butylbutan-1-amine
CID 71408649
7-(benzenesulfonyl)heptanoic acid
CID 70396928
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
5-(benzenesulfonyl)pentanal
CID 14120174
4-bromobutylsulfonylbenzene
CID 11482789
1-benzyl-1-chlorourea
CID 23442758
3-(benzenesulfonyl)-N-butyl-N-methylpropanamide
CID 110294976
1-(benzenesulfonyl)-1-carbamoylurea
CID 70230141
5-(benzenesulfonyl)-2-(chloromethyl)pent-2-enoic acid
CID 70189811
N-(2-amino-2-oxoethyl)-3-(benzenesulfonyl)propanamide
CID 9295458

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-1-chlorourea?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-1-chlorourea (CID 141088968) is 1-[3-(benzenesulfonyl)propyl]-1-chlorourea.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-1-chlorourea?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-1-chlorourea is NC(=O)N(Cl)CCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-1-chlorourea?
The InChIKey is VRKHCAYRRVQTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3S/c11-13(10(12)14)7-4-8-17(15,16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,14).
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-1-chlorourea?
1-[3-(benzenesulfonyl)propyl]-1-chlorourea has a molecular weight of 276.75 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-1-chlorourea is sourced from PubChem (CID 141088968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).