(carbamoylamino) benzenesulfonate;hydrate

C7H10N2O5S — CID 174585607

IUPAC(carbamoylamino) benzenesulfonate;hydrate
SMILESNC(=O)NOS(=O)(=O)c1ccccc1.O
InChIInChI=1S/C7H8N2O4S.H2O/c8-7(10)9-13-14(11,12)6-4-2-1-3-5-6;/h1-5H,(H3,8,9,10);1H2
InChIKeyYEVDEJBWXVNXSR-UHFFFAOYSA-N
MW234.23 g/mol
LogP-0.85
Rot. Bonds3

About (carbamoylamino) benzenesulfonate;hydrate

(carbamoylamino) benzenesulfonate;hydrate (PubChem CID 174585607) has the molecular formula C7H10N2O5S and a molecular weight of 234.23 g/mol. Its IUPAC name is (carbamoylamino) benzenesulfonate;hydrate.

Molecular Properties

Compound Name(carbamoylamino) benzenesulfonate;hydrate
PubChem CID174585607
Molecular FormulaC7H10N2O5S
Molecular Weight234.23 g/mol
Exact Mass234.03
IUPAC Name(carbamoylamino) benzenesulfonate;hydrate
SMILESNC(=O)NOS(=O)(=O)c1ccccc1.O
InChIInChI=1S/C7H8N2O4S.H2O/c8-7(10)9-13-14(11,12)6-4-2-1-3-5-6;/h1-5H,(H3,8,9,10);1H2
InChIKeyYEVDEJBWXVNXSR-UHFFFAOYSA-N
XLogP-0.85
TPSA129.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 87966251
CID 87966251
benzenesulfonyl 2-amino-2-phenylacetate
CID 88833144
benzenesulfonohydrazide;hydrate
CID 21414143
amino benzenesulfonate;zinc
CID 175523856
methyl (2S)-2-(benzenesulfonamido)propanoate
CID 10857687
CID 172719968
CID 172719968
[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate
CID 173143427
[4-[(benzenesulfonyloxyamino)methyl]phenyl]methyl acetate
CID 90727436
[(2-acetylpyrrolidine-1-carbonyl)amino] benzenesulfonate
CID 150469165
[[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate
CID 91405583
benzenesulfonohydrazide;(E)-carbamoyliminourea
CID 18359618
(2R)-2-(benzenesulfonamido)propanamide
CID 970705

Frequently Asked Questions

What is the IUPAC name of (carbamoylamino) benzenesulfonate;hydrate?
The IUPAC name of (carbamoylamino) benzenesulfonate;hydrate (CID 174585607) is (carbamoylamino) benzenesulfonate;hydrate.
What is the SMILES notation for (carbamoylamino) benzenesulfonate;hydrate?
The canonical SMILES for (carbamoylamino) benzenesulfonate;hydrate is NC(=O)NOS(=O)(=O)c1ccccc1.O.
What is the InChIKey of (carbamoylamino) benzenesulfonate;hydrate?
The InChIKey is YEVDEJBWXVNXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S.H2O/c8-7(10)9-13-14(11,12)6-4-2-1-3-5-6;/h1-5H,(H3,8,9,10);1H2.
What are the key properties of (carbamoylamino) benzenesulfonate;hydrate?
(carbamoylamino) benzenesulfonate;hydrate has a molecular weight of 234.23 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamoylamino) benzenesulfonate;hydrate is sourced from PubChem (CID 174585607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).