3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C19H22Cl2N10O4S — CID 89173756

IUPAC3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C1C(Cl)=CC=C(S(=O)(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)/C1=N/ON
InChIInChI=1S/C19H22Cl2N10O4S/c1-9-10(20)2-3-11(12(9)30-35-24)36(33,34)31-6-4-19(5-7-31)8-25-18(29-19)28-17(32)13-15(22)27-16(23)14(21)26-13/h2-3H,1,4-8,24H2,(H4,22,23,27)(H2,25,28,29,32)/b30-12+
InChIKeyVFESUPUUYCZHSG-PNQUVVCRSA-N
MW557.42 g/mol
LogP-0.03
Rot. Bonds4

About 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89173756) has the molecular formula C19H22Cl2N10O4S and a molecular weight of 557.42 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89173756
Molecular FormulaC19H22Cl2N10O4S
Molecular Weight557.42 g/mol
Exact Mass556.09
IUPAC Name3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C1C(Cl)=CC=C(S(=O)(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)/C1=N/ON
InChIInChI=1S/C19H22Cl2N10O4S/c1-9-10(20)2-3-11(12(9)30-35-24)36(33,34)31-6-4-19(5-7-31)8-25-18(29-19)28-17(32)13-15(22)27-16(23)14(21)26-13/h2-3H,1,4-8,24H2,(H4,22,23,27)(H2,25,28,29,32)/b30-12+
InChIKeyVFESUPUUYCZHSG-PNQUVVCRSA-N
XLogP-0.03
TPSA216.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89173756) is 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=C1C(Cl)=CC=C(S(=O)(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)/C1=N/ON.
What is the InChIKey of 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is VFESUPUUYCZHSG-PNQUVVCRSA-N. The full InChI is InChI=1S/C19H22Cl2N10O4S/c1-9-10(20)2-3-11(12(9)30-35-24)36(33,34)31-6-4-19(5-7-31)8-25-18(29-19)28-17(32)13-15(22)27-16(23)14(21)26-13/h2-3H,1,4-8,24H2,(H4,22,23,27)(H2,25,28,29,32)/b30-12+.
What are the key properties of 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 557.42 g/mol, XLogP of -0.03, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[(6E)-6-aminooxyimino-4-chloro-5-methylidenecyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89173756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).