N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

C27H32Cl2N4O4S — CID 11613979

IUPACN-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2N4O4S/c1-27(2,3)31-16-17-7-9-20-18(13-17)5-4-6-23(20)32-25(34)15-24-26(35)30-11-12-33(24)38(36,37)19-8-10-21(28)22(29)14-19/h7-14,23-24,31H,4-6,15-16H2,1-3H3,(H,30,35)(H,32,34)/t23-,24-/m1/s1
InChIKeySNFNZRUYWWCBBG-DNQXCXABSA-N
MW579.55 g/mol
LogP4.43
Rot. Bonds7

About N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 11613979) has the molecular formula C27H32Cl2N4O4S and a molecular weight of 579.55 g/mol. Its IUPAC name is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID11613979
Molecular FormulaC27H32Cl2N4O4S
Molecular Weight579.55 g/mol
Exact Mass578.15
IUPAC NameN-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2N4O4S/c1-27(2,3)31-16-17-7-9-20-18(13-17)5-4-6-23(20)32-25(34)15-24-26(35)30-11-12-33(24)38(36,37)19-8-10-21(28)22(29)14-19/h7-14,23-24,31H,4-6,15-16H2,1-3H3,(H,30,35)(H,32,34)/t23-,24-/m1/s1
InChIKeySNFNZRUYWWCBBG-DNQXCXABSA-N
XLogP4.43
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The IUPAC name of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 11613979) is N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.
What is the SMILES notation for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The canonical SMILES for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is CC(C)(C)NCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is SNFNZRUYWWCBBG-DNQXCXABSA-N. The full InChI is InChI=1S/C27H32Cl2N4O4S/c1-27(2,3)31-16-17-7-9-20-18(13-17)5-4-6-23(20)32-25(34)15-24-26(35)30-11-12-33(24)38(36,37)19-8-10-21(28)22(29)14-19/h7-14,23-24,31H,4-6,15-16H2,1-3H3,(H,30,35)(H,32,34)/t23-,24-/m1/s1.
What are the key properties of N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 579.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(3,4-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 11613979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).