3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C29H32ClN9O6S2 — CID 42622957

IUPAC3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)N5CCC(S(=O)(=O)c6ccccc6)C5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C29H32ClN9O6S2/c30-23-25(32)35-24(31)22(34-23)26(40)36-28-33-17-29(37-28)10-13-38(14-11-29)27(41)18-5-4-8-20(15-18)47(44,45)39-12-9-21(16-39)46(42,43)19-6-2-1-3-7-19/h1-8,15,21H,9-14,16-17H2,(H4,31,32,35)(H2,33,36,37,40)
InChIKeyAINSUFMCCILKEC-UHFFFAOYSA-N
MW702.22 g/mol
LogP0.90
Rot. Bonds6

About 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 42622957) has the molecular formula C29H32ClN9O6S2 and a molecular weight of 702.22 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID42622957
Molecular FormulaC29H32ClN9O6S2
Molecular Weight702.22 g/mol
Exact Mass701.16
IUPAC Name3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)N5CCC(S(=O)(=O)c6ccccc6)C5)c4)CC3)N2)nc1Cl
InChIInChI=1S/C29H32ClN9O6S2/c30-23-25(32)35-24(31)22(34-23)26(40)36-28-33-17-29(37-28)10-13-38(14-11-29)27(41)18-5-4-8-20(15-18)47(44,45)39-12-9-21(16-39)46(42,43)19-6-2-1-3-7-19/h1-8,15,21H,9-14,16-17H2,(H4,31,32,35)(H2,33,36,37,40)
InChIKeyAINSUFMCCILKEC-UHFFFAOYSA-N
XLogP0.90
TPSA223.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.22
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 42622957) is 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-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-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(S(=O)(=O)N5CCC(S(=O)(=O)c6ccccc6)C5)c4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is AINSUFMCCILKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN9O6S2/c30-23-25(32)35-24(31)22(34-23)26(40)36-28-33-17-29(37-28)10-13-38(14-11-29)27(41)18-5-4-8-20(15-18)47(44,45)39-12-9-21(16-39)46(42,43)19-6-2-1-3-7-19/h1-8,15,21H,9-14,16-17H2,(H4,31,32,35)(H2,33,36,37,40).
What are the key properties of 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 702.22 g/mol, XLogP of 0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[3-[3-(benzenesulfonyl)pyrrolidin-1-yl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 42622957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).