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

C19H22Cl2N10O4S — CID 87343020

IUPAC3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILES[H]/N=C1\C(Cl)=CC=C(S(=O)(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)\C1=N\OC
InChIInChI=1S/C19H22Cl2N10O4S/c1-35-30-12-10(3-2-9(20)11(12)22)36(33,34)31-6-4-19(5-7-31)8-25-18(29-19)28-17(32)13-15(23)27-16(24)14(21)26-13/h2-3,22H,4-8H2,1H3,(H4,23,24,27)(H2,25,28,29,32)/b22-11+,30-12-
InChIKeyCVCNDYHADAKQPY-KTPMNJBXSA-N
MW557.42 g/mol
LogP0.19
Rot. Bonds4

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

3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 87343020) has the molecular formula C19H22Cl2N10O4S and a molecular weight of 557.42 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID87343020
Molecular FormulaC19H22Cl2N10O4S
Molecular Weight557.42 g/mol
Exact Mass556.09
IUPAC Name3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILES[H]/N=C1\C(Cl)=CC=C(S(=O)(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)\C1=N\OC
InChIInChI=1S/C19H22Cl2N10O4S/c1-35-30-12-10(3-2-9(20)11(12)22)36(33,34)31-6-4-19(5-7-31)8-25-18(29-19)28-17(32)13-15(23)27-16(24)14(21)26-13/h2-3,22H,4-8H2,1H3,(H4,23,24,27)(H2,25,28,29,32)/b22-11+,30-12-
InChIKeyCVCNDYHADAKQPY-KTPMNJBXSA-N
XLogP0.19
TPSA214.13 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.42
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'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-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 87343020) is 3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is [H]/N=C1\C(Cl)=CC=C(S(=O)(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)\C1=N\OC.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is CVCNDYHADAKQPY-KTPMNJBXSA-N. The full InChI is InChI=1S/C19H22Cl2N10O4S/c1-35-30-12-10(3-2-9(20)11(12)22)36(33,34)31-6-4-19(5-7-31)8-25-18(29-19)28-17(32)13-15(23)27-16(24)14(21)26-13/h2-3,22H,4-8H2,1H3,(H4,23,24,27)(H2,25,28,29,32)/b22-11+,30-12-.
What are the key properties of 3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 557.42 g/mol, XLogP of 0.19, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[(6E)-4-chloro-5-imino-6-methoxyiminocyclohexa-1,3-dien-1-yl]sulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 87343020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).