3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C18H25ClN8O5S2 — CID 10052804

IUPAC3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCS(=O)(=O)N(c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)S(C)(=O)=O
InChIInChI=1S/C18H25ClN8O5S2/c1-33(29,30)27(34(2,31)32)12-8-6-11(7-9-12)5-3-4-10-23-18(22)26-17(28)13-15(20)25-16(21)14(19)24-13/h6-9H,3-5,10H2,1-2H3,(H4,20,21,25)(H3,22,23,26,28)
InChIKeyQRNRQCSYFGGXMY-UHFFFAOYSA-N
MW533.04 g/mol
LogP0.09
Rot. Bonds9

About 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 10052804) has the molecular formula C18H25ClN8O5S2 and a molecular weight of 533.04 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID10052804
Molecular FormulaC18H25ClN8O5S2
Molecular Weight533.04 g/mol
Exact Mass532.11
IUPAC Name3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESCS(=O)(=O)N(c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)S(C)(=O)=O
InChIInChI=1S/C18H25ClN8O5S2/c1-33(29,30)27(34(2,31)32)12-8-6-11(7-9-12)5-3-4-10-23-18(22)26-17(28)13-15(20)25-16(21)14(19)24-13/h6-9H,3-5,10H2,1-2H3,(H4,20,21,25)(H3,22,23,26,28)
InChIKeyQRNRQCSYFGGXMY-UHFFFAOYSA-N
XLogP0.09
TPSA216.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.04
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 10052804) is 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is CS(=O)(=O)N(c1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)S(C)(=O)=O.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is QRNRQCSYFGGXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN8O5S2/c1-33(29,30)27(34(2,31)32)12-8-6-11(7-9-12)5-3-4-10-23-18(22)26-17(28)13-15(20)25-16(21)14(19)24-13/h6-9H,3-5,10H2,1-2H3,(H4,20,21,25)(H3,22,23,26,28).
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 533.04 g/mol, XLogP of 0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[bis(methylsulfonyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 10052804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).