(5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate

C15H16ClN5O3S — CID 175265499

IUPAC(5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate
SMILES[H]/N=C(\N=C(N)N)N(OS(=O)(=O)c1ccccc1)c1cc(Cl)ccc1C
InChIInChI=1S/C15H16ClN5O3S/c1-10-7-8-11(16)9-13(10)21(15(19)20-14(17)18)24-25(22,23)12-5-3-2-4-6-12/h2-9H,1H3,(H5,17,18,19,20)
InChIKeyJUUOTFRZNSJTJT-UHFFFAOYSA-N
MW381.85 g/mol
LogP1.98
Rot. Bonds4

About (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate

(5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate (PubChem CID 175265499) has the molecular formula C15H16ClN5O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate.

Molecular Properties

Compound Name(5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate
PubChem CID175265499
Molecular FormulaC15H16ClN5O3S
Molecular Weight381.85 g/mol
Exact Mass381.07
IUPAC Name(5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate
SMILES[H]/N=C(\N=C(N)N)N(OS(=O)(=O)c1ccccc1)c1cc(Cl)ccc1C
InChIInChI=1S/C15H16ClN5O3S/c1-10-7-8-11(16)9-13(10)21(15(19)20-14(17)18)24-25(22,23)12-5-3-2-4-6-12/h2-9H,1H3,(H5,17,18,19,20)
InChIKeyJUUOTFRZNSJTJT-UHFFFAOYSA-N
XLogP1.98
TPSA134.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-(diaminomethylidene)-1-propylguanidine
CID 23348999
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
1,1-bis(2-chlorophenyl)-3-(diaminomethylidene)guanidine
CID 70442681
2-(5-chloro-2-methylphenyl)-1-(diaminomethylidene)guanidine;4-methylbenzenesulfonic acid
CID 50939085
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
CID 7454068
1-chloro-3-(diaminomethylidene)-1-phenylguanidine
CID 54064404
1-(4-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine;hydrochloride
CID 159416962
1-[[amino-(diaminomethylideneamino)methylidene]amino]-3-(diaminomethylidene)-1-phenylguanidine
CID 174811284
(2,4-dichloro-N-[N-(diaminomethylidene)carbamimidoyl]anilino) 2,3,4,5,6-pentahydroxyhexanoate
CID 141120225
3-(diaminomethylidene)-1-[(2,4-dichlorophenyl)methyl]-1-propan-2-ylguanidine;hydrochloride
CID 121003349
3-(diaminomethylidene)-1,1-bis(3,5-dichlorophenyl)guanidine
CID 118143777
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(5-chloro-2-methylphenyl)acetamide
CID 51343675

Frequently Asked Questions

What is the IUPAC name of (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate?
The IUPAC name of (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate (CID 175265499) is (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate.
What is the SMILES notation for (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate?
The canonical SMILES for (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate is [H]/N=C(\N=C(N)N)N(OS(=O)(=O)c1ccccc1)c1cc(Cl)ccc1C.
What is the InChIKey of (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate?
The InChIKey is JUUOTFRZNSJTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3S/c1-10-7-8-11(16)9-13(10)21(15(19)20-14(17)18)24-25(22,23)12-5-3-2-4-6-12/h2-9H,1H3,(H5,17,18,19,20).
What are the key properties of (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate?
(5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate has a molecular weight of 381.85 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-N-[N-(diaminomethylidene)carbamimidoyl]-2-methylanilino) benzenesulfonate is sourced from PubChem (CID 175265499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).